N-(2-chloro-4-fluoro-5-methylphenyl)-2-(3-methoxypropyl)piperidine-1-carboxamide

• ChemBase编号: 846706
• 分子式: C17H24ClFN2O2
• 平均质量: 342.8360632
• 单一同位素质量: 342.15103392
• SMILES: C(=O)(N1C(CCCOC)CCCC1)Nc1c(cc(c(c1)C)F)Cl
• Canonical SMILES: COCCCC1CCCCN1C(=O)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C17H24ClFN2O2/c1-12-10-16(14(18)11-15(12)19)20-17(22)21-8-4-3-6-13(21)7-5-9-23-2/h10-11,13H,3-9H2,1-2H3,(H,20,22)
• InChIKey: QMBBXEIMMKKYQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4-fluoro-5-methylphenyl)-2-(3-methoxypropyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-4-fluoro-5-methylphenyl)-2-(3-methoxypropyl)piperidine-1-carboxamide
• 别名: N-(2-chloro-4-fluoro-5-methylphenyl)-2-(3-methoxypropyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.204614
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0254107
• LogD (pH = 7.4): 4.0254045
• Log P: 4.0254107
• 摩尔折射率: 91.8192 cm^3
• 极化性: 34.401806 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.94
• LOG S: -4.21
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5