2-chloro-5-acetamido-N-[(1-methylpiperidin-3-yl)methyl]benzamide

• ChemBase编号: 388562
• 分子式: C16H22ClN3O2
• 平均质量: 323.81778
• 单一同位素质量: 323.14005464
• SMILES: c1(C(=O)NCC2CN(CCC2)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cc(ccc1Cl)NC(=O)C
• InChI: InChI=1S/C16H22ClN3O2/c1-11(21)19-13-5-6-15(17)14(8-13)16(22)18-9-12-4-3-7-20(2)10-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: AAXWGBAOVFYYTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-[(1-methylpiperidin-3-yl)methyl]benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-[(1-methylpiperidin-3-yl)methyl]benzamide
• 别名: 5-(acetylamino)-2-chloro-N-[(1-methylpiperidin-3-yl)methyl]benzamide

理论计算性质

Provided by Chembridge

• Log P: 1.45
• LOG S: -2.8
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 89.8712 cm^3
• 极化性: 33.631275 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.2411785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7146733
• LogD (pH = 7.4): -0.06727303
• Log P: 1.4182808