N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1-methylpiperidine-2-carboxamide

• ChemBase编号: 520397
• 分子式: C17H22ClFN2O
• 平均质量: 324.8207832
• 单一同位素质量: 324.14046923
• SMILES: C(=O)(N(Cc1c(F)cccc1Cl)C1CC1)C1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1C(=O)N(C1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H22ClFN2O/c1-20-10-3-2-7-16(20)17(22)21(12-8-9-12)11-13-14(18)5-4-6-15(13)19/h4-6,12,16H,2-3,7-11H2,1H3
• InChIKey: LLTOIOYSDMDLMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1-methylpiperidine-2-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1-methylpiperidine-2-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-1-methylpiperidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1575466
• LogD (pH = 7.4): 2.8533027
• Log P: 3.307669
• 摩尔折射率: 86.4206 cm^3
• 极化性: 33.410923 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.56
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4