4-chloro-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide

• ChemBase编号: 389406
• 分子式: C15H21ClN2O
• 平均质量: 280.79304
• 单一同位素质量: 280.13424098
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)NCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CNC(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C15H21ClN2O/c1-11-9-12(16)6-7-14(11)15(19)17-10-13-5-3-4-8-18(13)2/h6-7,9,13H,3-5,8,10H2,1-2H3,(H,17,19)
• InChIKey: WWJXPYFQYNWQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
• IUPAC传统名: 4-chloro-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
• 别名: 4-chloro-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.061361
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.42630428
• LogD (pH = 7.4): 2.2001176
• Log P: 3.093806
• 摩尔折射率: 79.7104 cm^3
• 极化性: 30.48046 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.72
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3