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

• ChemBase编号: 650443
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: C1(CN(C(=O)CCc2cnccc2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1cccnc1)Cc1ccccc1F
• InChI: InChI=1S/C23H27FN2O3/c1-2-29-22(28)23(15-19-8-3-4-9-20(19)24)12-6-14-26(17-23)21(27)11-10-18-7-5-13-25-16-18/h3-5,7-9,13,16H,2,6,10-12,14-15,17H2,1H3
• InChIKey: RMHLYMBDVGBTJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(pyridin-3-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(pyridin-3-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-[3-(3-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): 3.395197
• LogD (pH = 7.4): 3.4857867
• Log P: 3.487109
• 摩尔折射率: 108.5843 cm^3
• 极化性: 42.03161 Å^3
• 极化表面积: 59.5 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: 0
• Log P: 3.36
• LOG S: -4.01
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6