3-[4-(3-phenylpropyl)piperidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 406495
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCC(CC1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCC(CC1)CCCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c22-21(26)24-13-5-10-19(16-24)20(25)23-14-11-18(12-15-23)9-4-8-17-6-2-1-3-7-17/h1-3,6-7,18-19H,4-5,8-16H2,(H2,22,26)
• InChIKey: ZNOKOAROPOXXNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-phenylpropyl)piperidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[4-(3-phenylpropyl)piperidine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[4-(3-phenylpropyl)-1-piperidinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.875799
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5578403
• LogD (pH = 7.4): 2.557841
• Log P: 2.557841
• 摩尔折射率: 103.3681 cm^3
• 极化性: 39.9699 Å^3
• 极化表面积: 66.64 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: 2
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.92
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5