2-chloro-5-acetamido-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide

• ChemBase编号: 781790
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: c1(C(=O)N(CC2N(C)CCCC2)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N(CC1CCCCN1C)C)Cl
• InChI: InChI=1S/C17H24ClN3O2/c1-12(22)19-13-7-8-16(18)15(10-13)17(23)21(3)11-14-6-4-5-9-20(14)2/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,19,22)
• InChIKey: OPHICVSBGWTGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
• 别名: 5-(acetylamino)-2-chloro-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.009461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.66925853
• LogD (pH = 7.4): 1.1028874
• Log P: 2.041771
• 摩尔折射率: 94.4289 cm^3
• 极化性: 35.466984 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.01
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4