N-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-N-ethyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 584649
• 分子式: C18H22ClFN2O2
• 平均质量: 352.8308832
• 单一同位素质量: 352.13538385
• SMILES: N1(CC(C(=O)N(Cc2c(F)cccc2Cl)CC)CCC1=O)C1CC1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)C1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H22ClFN2O2/c1-2-21(11-14-15(19)4-3-5-16(14)20)18(24)12-6-9-17(23)22(10-12)13-7-8-13/h3-5,12-13H,2,6-11H2,1H3
• InChIKey: NMMVOGHKKLXYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-N-ethyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-N-ethyl-6-oxopiperidine-3-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-1-cyclopropyl-N-ethyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4012887
• LogD (pH = 7.4): 2.4012892
• Log P: 2.4012892
• 摩尔折射率: 91.0507 cm^3
• 极化性: 34.982895 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.27
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5