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

• ChemBase编号: 400321
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C1(CN(C(=O)CCc2ccncc2)CCC1)(C(=O)OCC)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C25H32N2O3/c1-2-30-24(29)25(15-6-10-21-8-4-3-5-9-21)16-7-19-27(20-25)23(28)12-11-22-13-17-26-18-14-22/h3-5,8-9,13-14,17-18H,2,6-7,10-12,15-16,19-20H2,1H3
• InChIKey: DWQJQOFQFBNBQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(3-phenylpropyl)-1-[3-(pyridin-4-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(3-phenylpropyl)-1-[3-(pyridin-4-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-phenylpropyl)-1-[3-(4-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): 4.1169786
• LogD (pH = 7.4): 4.2318034
• Log P: 4.2335443
• 摩尔折射率: 117.5699 cm^3
• 极化性: 45.97328 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: -5.0
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 8