1-[(1,4-dimethylpiperidin-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase ID: 680051
• Molecular Formular: C20H29F3N2O
• Molecular Mass: 370.4522696
• Monoisotopic Mass: 370.22319822
• SMILES: C(c1cc(C2(CCN(CC3(CCN(CC3)C)C)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)(C)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H29F3N2O/c1-18(6-10-24(2)11-7-18)15-25-12-8-19(26,9-13-25)16-4-3-5-17(14-16)20(21,22)23/h3-5,14,26H,6-13,15H2,1-2H3
• InChIKey: UEDUWIDTMNAWFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,4-dimethylpiperidin-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC Traditional name: 1-[(1,4-dimethylpiperidin-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• Synonyms: 1-[(1,4-dimethyl-4-piperidinyl)methyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.931724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.573305
• LogD (pH = 7.4): -0.6755725
• Log P: 2.899727
• Molar Refractivity: 98.8555 cm^3
• Polarizability: 37.436024 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -3.28
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4