1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-{2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}ethan-1-one

• ChemBase ID: 351274
• Molecular Formular: C31H36F3N5O3
• Molecular Mass: 583.6444496
• Monoisotopic Mass: 583.2770247
• SMILES: C(c1cc(C2(CCN(C(=O)COc3c(cc(c4ncccn4)cc3)CN3CCN(CCC3)C)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: CN1CCCN(CC1)Cc1cc(ccc1OCC(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)c1ncccn1
• InChI: InChI=1S/C31H36F3N5O3/c1-37-13-4-14-38(18-17-37)21-24-19-23(29-35-11-3-12-36-29)7-8-27(24)42-22-28(40)39-15-9-30(41,10-16-39)25-5-2-6-26(20-25)31(32,33)34/h2-3,5-8,11-12,19-20,41H,4,9-10,13-18,21-22H2,1H3
• InChIKey: NZWMGWDCAJZMQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-{2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}ethan-1-one
• IUPAC Traditional name: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-{2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}ethanone
• Synonyms: 1-{[2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-(2-pyrimidinyl)phenoxy]acetyl}-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.929027
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.34566802
• LogD (pH = 7.4): 1.361432
• Log P: 2.9884686
• Molar Refractivity: 165.9552 cm^3
• Polarizability: 59.23946 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.84
• LOG S: -5.14
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 7