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

• ChemBase编号: 329473
• 分子式: C15H21ClN2O2
• 平均质量: 296.79244
• 单一同位素质量: 296.1291556
• SMILES: c1(C(=O)NCC2CN(CCC2)C)c(cc(cc1)Cl)OC
• Canonical SMILES: COc1cc(Cl)ccc1C(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C15H21ClN2O2/c1-18-7-3-4-11(10-18)9-17-15(19)13-6-5-12(16)8-14(13)20-2/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,17,19)
• InChIKey: FSIDMXYOGBVJIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.923189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1157258
• LogD (pH = 7.4): 0.52779007
• Log P: 2.0228992
• 摩尔折射率: 81.4714 cm^3
• 极化性: 31.251406 Å^3
• 极化表面积: 41.57 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: 2.5
• LOG S: -3.5
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4