ethyl 1-(2-chloro-6-fluorobenzoyl)-4-(cyclopropylmethyl)piperidine-4-carboxylate

• ChemBase编号: 520389
• 分子式: C19H23ClFNO3
• 平均质量: 367.8422232
• 单一同位素质量: 367.1350495
• SMILES: C(=O)(c1c(F)cccc1Cl)N1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1c(F)cccc1Cl)CC1CC1
• InChI: InChI=1S/C19H23ClFNO3/c1-2-25-18(24)19(12-13-6-7-13)8-10-22(11-9-19)17(23)16-14(20)4-3-5-15(16)21/h3-5,13H,2,6-12H2,1H3
• InChIKey: RGHBPUCMYVKJIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-chloro-6-fluorobenzoyl)-4-(cyclopropylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2-chloro-6-fluorobenzoyl)-4-(cyclopropylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2-chloro-6-fluorobenzoyl)-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): 3.8622422
• LogD (pH = 7.4): 3.8622422
• Log P: 3.8622422
• 摩尔折射率: 94.3 cm^3
• 极化性: 36.19909 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -5.18
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4