N-(4-chloro-2-methylphenyl)-3-(dimethylamino)piperidine-1-carboxamide

• ChemBase编号: 458898
• 分子式: C15H22ClN3O
• 平均质量: 295.80768
• 单一同位素质量: 295.14514002
• SMILES: C(=O)(N1CC(N(C)C)CCC1)Nc1c(cc(cc1)Cl)C
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Nc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C15H22ClN3O/c1-11-9-12(16)6-7-14(11)17-15(20)19-8-4-5-13(10-19)18(2)3/h6-7,9,13H,4-5,8,10H2,1-3H3,(H,17,20)
• InChIKey: JEEMTKLHFWOONM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.560348
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.23081614
• LogD (pH = 7.4): 1.3992093
• Log P: 2.9264379
• 摩尔折射率: 84.4674 cm^3
• 极化性: 31.818398 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.48
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2