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

• ChemBase编号: 469222
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(C(=O)CCC(C(=O)NCCCCc2ncccc2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCCCc1ccccn1
• InChI: InChI=1S/C24H31N3O2/c28-23-15-14-21(19-27(23)18-8-11-20-9-2-1-3-10-20)24(29)26-17-7-5-13-22-12-4-6-16-25-22/h1-4,6,9-10,12,16,21H,5,7-8,11,13-15,17-19H2,(H,26,29)
• InChIKey: KTEAXDIBHOWLGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.653267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5676258
• LogD (pH = 7.4): 2.893722
• Log P: 2.900239
• 摩尔折射率: 114.5179 cm^3
• 极化性: 44.578323 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.0
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 10