N-[(3-chloro-2-methylphenyl)methyl]-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase编号: 725081
• 分子式: C16H24ClN3O
• 平均质量: 309.83426
• 单一同位素质量: 309.16079008
• SMILES: N(CC(=O)NCc1c(c(Cl)ccc1)C)(C1CCNCC1)C
• Canonical SMILES: CN(C1CCNCC1)CC(=O)NCc1cccc(c1C)Cl
• InChI: InChI=1S/C16H24ClN3O/c1-12-13(4-3-5-15(12)17)10-19-16(21)11-20(2)14-6-8-18-9-7-14/h3-5,14,18H,6-11H2,1-2H3,(H,19,21)
• InChIKey: YLDPGWFOYZNXPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-2-methylphenyl)methyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC传统名: N-[(3-chloro-2-methylphenyl)methyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• 别名: N~1~-(3-chloro-2-methylbenzyl)-N~2~-methyl-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• Acid pKa: 14.90104
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7497556
• LogD (pH = 7.4): -1.1814034
• Log P: 1.5705836
• 摩尔折射率: 87.4066 cm^3
• 极化性: 34.056572 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 2.31
• LOG S: -3.43
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5