ethyl 1-(1-carbamoylpiperidine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 501536
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C24H35N3O4/c1-2-31-22(29)24(12-6-10-19-8-4-3-5-9-19)13-16-26(17-14-24)21(28)20-11-7-15-27(18-20)23(25)30/h3-5,8-9,20H,2,6-7,10-18H2,1H3,(H2,25,30)
• InChIKey: DHUBCYCSNVQPNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-carbamoylpiperidine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1-carbamoylpiperidine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[1-(aminocarbonyl)-3-piperidinyl]carbonyl}-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.787669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.552282
• LogD (pH = 7.4): 2.5522828
• Log P: 2.5522828
• 摩尔折射率: 119.0781 cm^3
• 极化性: 46.275005 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -4.28
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6