1-[(2,6-difluorophenyl)methyl]-4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol

• ChemBase ID: 315350
• Molecular Formular: C27H31F2N3O3
• Molecular Mass: 483.5501464
• Monoisotopic Mass: 483.23334831
• SMILES: c1(C(=O)N2CCN(CCC2)C)oc2c(c1)cc(C1(CCN(Cc3c(F)cccc3F)CC1)O)cc2
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1c(F)cccc1F
• InChI: InChI=1S/C27H31F2N3O3/c1-30-10-3-11-32(15-14-30)26(33)25-17-19-16-20(6-7-24(19)35-25)27(34)8-12-31(13-9-27)18-21-22(28)4-2-5-23(21)29/h2,4-7,16-17,34H,3,8-15,18H2,1H3
• InChIKey: KJNJZZMQYVKMSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)methyl]-4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)methyl]-4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• Synonyms: 1-(2,6-difluorobenzyl)-4-{2-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-1-benzofuran-5-yl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1293595
• LogD (pH = 7.4): 1.9244677
• Log P: 2.450544
• Molar Refractivity: 131.7659 cm^3
• Polarizability: 50.764374 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.8
• LOG S: -4.44
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4