1-{3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl}-2-(pyridin-2-yl)ethan-1-one

• ChemBase ID: 406287
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: N1(C(=O)Cc2ncccc2)CC(C2CCN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)CCc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C24H31N3O/c28-24(18-23-8-4-5-13-25-23)27-17-12-22(19-27)21-10-15-26(16-11-21)14-9-20-6-2-1-3-7-20/h1-8,13,21-22H,9-12,14-19H2
• InChIKey: ABFZHJNBLBPCCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl}-2-(pyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl}-2-(pyridin-2-yl)ethanone
• Synonyms: 2-(2-oxo-2-{3-[1-(2-phenylethyl)-4-piperidinyl]-1-pyrrolidinyl}ethyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2380192
• LogD (pH = 7.4): 1.0620509
• Log P: 3.1781776
• Molar Refractivity: 113.507 cm^3
• Polarizability: 44.185974 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.17
• LOG S: -4.32
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6