ethyl 3-(3-phenylpropyl)-1-[3-(pyridin-2-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 422423
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C1(CN(C(=O)CCc2ncccc2)CCC1)(C(=O)OCC)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C25H32N2O3/c1-2-30-24(29)25(16-8-12-21-10-4-3-5-11-21)17-9-19-27(20-25)23(28)15-14-22-13-6-7-18-26-22/h3-7,10-11,13,18H,2,8-9,12,14-17,19-20H2,1H3
• InChIKey: ZUOKQGBQOWBBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(3-phenylpropyl)-1-[3-(pyridin-2-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(3-phenylpropyl)-1-[3-(pyridin-2-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-phenylpropyl)-1-[3-(2-pyridinyl)propanoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0613008
• LogD (pH = 7.4): 4.106845
• Log P: 4.10746
• 摩尔折射率: 117.1461 cm^3
• 极化性: 45.973923 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: 4.12
• LOG S: -5.33
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 8