4-chloro-2-methoxy-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide

• ChemBase编号: 650750
• 分子式: C16H23ClN2O2
• 平均质量: 310.81902
• 单一同位素质量: 310.14480567
• SMILES: c1(c(cc(cc1)Cl)OC)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: COc1cc(Cl)ccc1C(=O)NCCC1CCCN(C1)C
• InChI: InChI=1S/C16H23ClN2O2/c1-19-9-3-4-12(11-19)7-8-18-16(20)14-6-5-13(17)10-15(14)21-2/h5-6,10,12H,3-4,7-9,11H2,1-2H3,(H,18,20)
• InChIKey: MAQVNHVXLAAAAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-methoxy-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide
• IUPAC传统名: 4-chloro-2-methoxy-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide
• 别名: 4-chloro-2-methoxy-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.927533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.93267065
• LogD (pH = 7.4): 0.42464727
• Log P: 2.4259112
• 摩尔折射率: 86.1712 cm^3
• 极化性: 33.088715 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.94
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5