3-{4-[2-(phenylcarbamoyl)ethyl]piperidine-1-carbonyl}piperidine-1-carboxamide

• ChemBase编号: 412308
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCC(CC1)CCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C21H30N4O3/c22-21(28)25-12-4-5-17(15-25)20(27)24-13-10-16(11-14-24)8-9-19(26)23-18-6-2-1-3-7-18/h1-3,6-7,16-17H,4-5,8-15H2,(H2,22,28)(H,23,26)
• InChIKey: BVINHYCMTXUUAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(phenylcarbamoyl)ethyl]piperidine-1-carbonyl}piperidine-1-carboxamide
• IUPAC传统名: 3-{4-[2-(phenylcarbamoyl)ethyl]piperidine-1-carbonyl}piperidine-1-carboxamide
• 别名: 3-{[4-(3-anilino-3-oxopropyl)-1-piperidinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.194712
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0935279
• LogD (pH = 7.4): 1.0935285
• Log P: 1.0935286
• 摩尔折射率: 108.6148 cm^3
• 极化性: 41.261253 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.48
• LOG S: -3.62
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5