N-(2-chloro-4-fluoro-5-methylphenyl)-4-[2-(dimethylamino)ethoxy]piperidine-1-carboxamide

• ChemBase编号: 714317
• 分子式: C17H25ClFN3O2
• 平均质量: 357.8507032
• 单一同位素质量: 357.16193296
• SMILES: C(=O)(N1CCC(CC1)OCCN(C)C)Nc1c(cc(c(c1)C)F)Cl
• Canonical SMILES: CN(CCOC1CCN(CC1)C(=O)Nc1cc(C)c(cc1Cl)F)C
• InChI: InChI=1S/C17H25ClFN3O2/c1-12-10-16(14(18)11-15(12)19)20-17(23)22-6-4-13(5-7-22)24-9-8-21(2)3/h10-11,13H,4-9H2,1-3H3,(H,20,23)
• InChIKey: GEKQQJXORKGGNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4-fluoro-5-methylphenyl)-4-[2-(dimethylamino)ethoxy]piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-4-fluoro-5-methylphenyl)-4-[2-(dimethylamino)ethoxy]piperidine-1-carboxamide
• 别名: N-(2-chloro-4-fluoro-5-methylphenyl)-4-[2-(dimethylamino)ethoxy]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2217045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5642635
• LogD (pH = 7.4): 1.0857654
• Log P: 2.5647614
• 摩尔折射率: 95.9481 cm^3
• 极化性: 35.93126 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.75
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5