ethyl 1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate

• ChemBase编号: 790762
• 分子式: C20H23ClF3NO3
• 平均质量: 417.8497296
• 单一同位素质量: 417.13185594
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC3CC3)CC2)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cc(ccc1Cl)C(F)(F)F)CC1CC1
• InChI: InChI=1S/C20H23ClF3NO3/c1-2-28-18(27)19(12-13-3-4-13)7-9-25(10-8-19)17(26)15-11-14(20(22,23)24)5-6-16(15)21/h5-6,11,13H,2-4,7-10,12H2,1H3
• InChIKey: IWCHBEMALGFHQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(cyclopropylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5973887
• LogD (pH = 7.4): 4.5973887
• Log P: 4.5973887
• 摩尔折射率: 100.0573 cm^3
• 极化性: 37.658062 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -6.38
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4