2,4,6-trimethyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}benzamide

• ChemBase编号: 758008
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: c1(c(cc(cc1C)C)C)C(=O)NCC1CCN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(CC1)CNC(=O)c1c(C)cc(cc1C)C)C
• InChI: InChI=1S/C20H32N2O/c1-14(2)13-22-8-6-18(7-9-22)12-21-20(23)19-16(4)10-15(3)11-17(19)5/h10-11,14,18H,6-9,12-13H2,1-5H3,(H,21,23)
• InChIKey: WJEADOWHWYPEQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,6-trimethyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}benzamide
• IUPAC传统名: 2,4,6-trimethyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}benzamide
• 别名: N-[(1-isobutylpiperidin-4-yl)methyl]-2,4,6-trimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.890558
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8631606
• LogD (pH = 7.4): 1.8027765
• Log P: 4.319536
• 摩尔折射率: 99.17 cm^3
• 极化性: 37.686813 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.37
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5