N-({1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}methyl)-2,2-dimethylpropanamide

• ChemBase编号: 568227
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: C(=O)(NCC1CCN(Cc2c(cc(cc2)C)C)CC1)C(C)(C)C
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCC(CC1)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C20H32N2O/c1-15-6-7-18(16(2)12-15)14-22-10-8-17(9-11-22)13-21-19(23)20(3,4)5/h6-7,12,17H,8-11,13-14H2,1-5H3,(H,21,23)
• InChIKey: KDSPABXYIGNUIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}methyl)-2,2-dimethylpropanamide
• IUPAC传统名: N-({1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}methyl)-2,2-dimethylpropanamide
• 别名: N-{[1-(2,4-dimethylbenzyl)piperidin-4-yl]methyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 16.19337
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.91996664
• LogD (pH = 7.4): 2.3730273
• Log P: 4.231647
• 摩尔折射率: 98.0291 cm^3
• 极化性: 37.98536 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: 3.4
• LOG S: -4.41
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5