2-hydroxy-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethylpropanamide

• ChemBase编号: 600274
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)C(O)(C)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)C(O)(C)C)C
• InChI: InChI=1S/C20H32N2O3/c1-20(2,24)19(23)21(3)14-16-8-7-12-22(15-16)13-11-17-9-5-6-10-18(17)25-4/h5-6,9-10,16,24H,7-8,11-15H2,1-4H3
• InChIKey: KKOJMKLTCXPNHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethylpropanamide
• IUPAC传统名: 2-hydroxy-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethylpropanamide
• 别名: 2-hydroxy-N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.306497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1852044
• LogD (pH = 7.4): 0.434117
• Log P: 1.9857725
• 摩尔折射率: 101.1698 cm^3
• 极化性: 39.334106 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 3.36
• LOG S: -2.44
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6