N-({1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}methyl)-2-hydroxy-2-methylpropanamide

• ChemBase编号: 376380
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(NCC1CCN(Cc2cc(cc(c2)C)C)CC1)C(O)(C)C
• Canonical SMILES: Cc1cc(CN2CCC(CC2)CNC(=O)C(O)(C)C)cc(c1)C
• InChI: InChI=1S/C19H30N2O2/c1-14-9-15(2)11-17(10-14)13-21-7-5-16(6-8-21)12-20-18(22)19(3,4)23/h9-11,16,23H,5-8,12-13H2,1-4H3,(H,20,22)
• InChIKey: UGNUXUUHNOHDNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}methyl)-2-hydroxy-2-methylpropanamide
• IUPAC传统名: N-({1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}methyl)-2-hydroxy-2-methylpropanamide
• 别名: N-{[1-(3,5-dimethylbenzyl)piperidin-4-yl]methyl}-2-hydroxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.310411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6688022
• LogD (pH = 7.4): 0.8262935
• Log P: 2.6163926
• 摩尔折射率: 95.2361 cm^3
• 极化性: 36.739628 Å^3
• 极化表面积: 52.57 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: 2.54
• LOG S: -3.69
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5