N-(2,4-dimethylphenyl)-2-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)acetamide

• ChemBase编号: 534256
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C(CO)CCCC1)CCNCC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: OCC1CCCCN1CCNCC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C18H29N3O2/c1-14-6-7-17(15(2)11-14)20-18(23)12-19-8-10-21-9-4-3-5-16(21)13-22/h6-7,11,16,19,22H,3-5,8-10,12-13H2,1-2H3,(H,20,23)
• InChIKey: CFNIQFLCJQOXDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-2-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)acetamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-2-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)acetamide
• 别名: N-(2,4-dimethylphenyl)-2-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 13.929738
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.84739316
• LogD (pH = 7.4): 0.912911
• Log P: 1.9849253
• 摩尔折射率: 95.2613 cm^3
• 极化性: 36.413715 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.04
• LOG S: -3.27
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 7