N-(2-ethyl-6-methylphenyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 832998
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: C(=O)(Nc1c(cccc1CC)C)N1CCN(CC2CN(CCC2)C)CC1
• Canonical SMILES: CCc1cccc(c1NC(=O)N1CCN(CC1)CC1CCCN(C1)C)C
• InChI: InChI=1S/C21H34N4O/c1-4-19-9-5-7-17(2)20(19)22-21(26)25-13-11-24(12-14-25)16-18-8-6-10-23(3)15-18/h5,7,9,18H,4,6,8,10-16H2,1-3H3,(H,22,26)
• InChIKey: JGEOYXUGSWPDSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-6-methylphenyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(2-ethyl-6-methylphenyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide
• 别名: N-(2-ethyl-6-methylphenyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.712451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1513565
• LogD (pH = 7.4): 1.0766827
• Log P: 3.1722574
• 摩尔折射率: 110.2949 cm^3
• 极化性: 41.733627 Å^3
• 极化表面积: 38.82 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: 3.08
• LOG S: -4.44
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4