6-oxo-N-(1-phenylpiperidin-4-yl)-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 359974
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: N1(C(=O)CCC(C(=O)NC2CCN(CC2)c2ccccc2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H30N4O2/c29-23-10-9-19(18-28(23)17-11-20-6-4-5-14-25-20)24(30)26-21-12-15-27(16-13-21)22-7-2-1-3-8-22/h1-8,14,19,21H,9-13,15-18H2,(H,26,30)
• InChIKey: GCKLXVJIRUIZSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-(1-phenylpiperidin-4-yl)-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-(1-phenylpiperidin-4-yl)-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 6-oxo-N-(1-phenyl-4-piperidinyl)-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.520792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3712883
• LogD (pH = 7.4): 1.6232197
• Log P: 1.6272326
• 摩尔折射率: 117.1429 cm^3
• 极化性: 45.063004 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -4.61
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6