3-phenyl-1-[4-(piperidin-1-ylmethyl)benzoyl]pyrrolidin-3-ol

• ChemBase ID: 341219
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)CC(CC1)(c1ccccc1)O
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c26-22(25-16-13-23(27,18-25)21-7-3-1-4-8-21)20-11-9-19(10-12-20)17-24-14-5-2-6-15-24/h1,3-4,7-12,27H,2,5-6,13-18H2
• InChIKey: DLFSRQPJLHVNSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-[4-(piperidin-1-ylmethyl)benzoyl]pyrrolidin-3-ol
• IUPAC Traditional name: 3-phenyl-1-[4-(piperidin-1-ylmethyl)benzoyl]pyrrolidin-3-ol
• Synonyms: 3-phenyl-1-[4-(1-piperidinylmethyl)benzoyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6496525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.202528
• LogD (pH = 7.4): 1.4160725
• Log P: 2.9693427
• Molar Refractivity: 108.9756 cm^3
• Polarizability: 41.85826 Å^3
• Polar Surface Area: 43.78 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: 1.68
• LOG S: -3.29
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4