3-phenyl-1-{1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}propan-1-ol

• ChemBase ID: 484479
• Molecular Formular: C25H32N2O2
• Molecular Mass: 392.53378
• Monoisotopic Mass: 392.24637827
• SMILES: c1(C(=O)N2CCC(CC2)C(CCc2ccccc2)O)c(N2CCCC2)cccc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccccc1N1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C25H32N2O2/c28-24(13-12-20-8-2-1-3-9-20)21-14-18-27(19-15-21)25(29)22-10-4-5-11-23(22)26-16-6-7-17-26/h1-5,8-11,21,24,28H,6-7,12-19H2
• InChIKey: LCZSAVORCMHEBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-{1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}propan-1-ol
• IUPAC Traditional name: 3-phenyl-1-{1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}propan-1-ol
• Synonyms: 3-phenyl-1-{1-[2-(1-pyrrolidinyl)benzoyl]-4-piperidinyl}-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.935224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0807304
• LogD (pH = 7.4): 4.081204
• Log P: 4.08121
• Molar Refractivity: 119.0805 cm^3
• Polarizability: 45.086906 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.68
• LOG S: -4.35
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6