2-chloro-6-methyl-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 680036
• 分子式: C17H25ClN2O
• 平均质量: 308.8462
• 单一同位素质量: 308.16554111
• SMILES: c1(C(=O)NCC2CN(C(C)C)CCC2)c(Cl)cccc1C
• Canonical SMILES: CC(N1CCCC(C1)CNC(=O)c1c(C)cccc1Cl)C
• InChI: InChI=1S/C17H25ClN2O/c1-12(2)20-9-5-7-14(11-20)10-19-17(21)16-13(3)6-4-8-15(16)18/h4,6,8,12,14H,5,7,9-11H2,1-3H3,(H,19,21)
• InChIKey: KDLVXTVTQYOISP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methyl-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 2-chloro-N-[(1-isopropylpiperidin-3-yl)methyl]-6-methylbenzamide
• 别名: 2-chloro-N-[(1-isopropylpiperidin-3-yl)methyl]-6-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.9570465
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.10061721
• LogD (pH = 7.4): 1.4374471
• Log P: 3.4673748
• 摩尔折射率: 89.2168 cm^3
• 极化性: 34.17576 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 3.2
• LOG S: -4.18
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4