ethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 718682
• 分子式: C24H27F2NO3
• 平均质量: 415.4728864
• 单一同位素质量: 415.19590017
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)c(ccc(c1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C24H27F2NO3/c1-2-30-23(29)24(12-6-9-18-7-4-3-5-8-18)13-15-27(16-14-24)22(28)20-17-19(25)10-11-21(20)26/h3-5,7-8,10-11,17H,2,6,9,12-16H2,1H3
• InChIKey: VLLJCFMGTFSABH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.155979
• LogD (pH = 7.4): 5.155979
• Log P: 5.155979
• 摩尔折射率: 111.6612 cm^3
• 极化性: 42.3269 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.57
• LOG S: -6.75
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6