ethyl 4-(3-phenylpropyl)-1-[3-(pyridin-3-yl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 378949
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(C(=O)CCc2cnccc2)CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C25H32N2O3/c1-2-30-24(29)25(14-6-10-21-8-4-3-5-9-21)15-18-27(19-16-25)23(28)13-12-22-11-7-17-26-20-22/h3-5,7-9,11,17,20H,2,6,10,12-16,18-19H2,1H3
• InChIKey: HFZLSRWPZASQMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-phenylpropyl)-1-[3-(pyridin-3-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(3-phenylpropyl)-1-[3-(pyridin-3-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-phenylpropyl)-1-[3-(3-pyridinyl)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9857252
• LogD (pH = 7.4): 4.0763144
• Log P: 4.0776367
• 摩尔折射率: 117.7239 cm^3
• 极化性: 45.973434 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.9
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 8