5-(4-phenylpiperidine-1-carbonyl)-1-(pyridin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 473903
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)c2ccccc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-22-10-9-20(16-26(22)17-21-8-4-5-13-24-21)23(28)25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-8,13,19-20H,9-12,14-17H2
• InChIKey: BBBDLQBMHRZHHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-phenylpiperidine-1-carbonyl)-1-(pyridin-2-ylmethyl)piperidin-2-one
• IUPAC传统名: 5-(4-phenylpiperidine-1-carbonyl)-1-(pyridin-2-ylmethyl)piperidin-2-one
• 别名: 5-[(4-phenyl-1-piperidinyl)carbonyl]-1-(2-pyridinylmethyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9494718
• LogD (pH = 7.4): 1.9669311
• Log P: 1.9671587
• 摩尔折射率: 108.1762 cm^3
• 极化性: 42.078423 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.32
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4