N-(4-chloro-3-methylphenyl)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide

• ChemBase编号: 409818
• 分子式: C16H24ClN3O2
• 平均质量: 325.83366
• 单一同位素质量: 325.1557047
• SMILES: C(=O)(N1CC(CN(C)C)(O)CCC1)Nc1cc(c(cc1)Cl)C
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)Nc1ccc(c(c1)C)Cl)C
• InChI: InChI=1S/C16H24ClN3O2/c1-12-9-13(5-6-14(12)17)18-15(21)20-8-4-7-16(22,11-20)10-19(2)3/h5-6,9,22H,4,7-8,10-11H2,1-3H3,(H,18,21)
• InChIKey: KKSQQBNHLMEXDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methylphenyl)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide
• IUPAC传统名: N-(4-chloro-3-methylphenyl)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide
• 别名: N-(4-chloro-3-methylphenyl)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.290657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.036917
• LogD (pH = 7.4): 0.56008005
• Log P: 2.1601045
• 摩尔折射率: 90.6493 cm^3
• 极化性: 34.293186 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.1
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3