3-(4-chlorophenyl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 866192
• Molecular Formular: C19H27ClN2O2
• Molecular Mass: 350.88288
• Monoisotopic Mass: 350.17610579
• SMILES: N1(C(=O)CCc2ccc(Cl)cc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Clc1ccc(cc1)CCC(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H27ClN2O2/c20-17-7-4-16(5-8-17)6-9-18(23)22-13-3-10-19(24,15-22)14-21-11-1-2-12-21/h4-5,7-8,24H,1-3,6,9-15H2
• InChIKey: OBGCSUCKTXGHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• Synonyms: 1-[3-(4-chlorophenyl)propanoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.022219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9108913
• LogD (pH = 7.4): 0.49946257
• Log P: 2.42369
• Molar Refractivity: 97.3402 cm^3
• Polarizability: 38.02857 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.37
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5