2-hydroxy-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)propanamide

• ChemBase编号: 554610
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N(C(=O)C(O)C)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)C(O)C)CC(C)C
• InChI: InChI=1S/C21H34N2O3/c1-16(2)13-23(21(25)17(3)24)14-18-9-11-22(12-10-18)15-19-7-5-6-8-20(19)26-4/h5-8,16-18,24H,9-15H2,1-4H3
• InChIKey: TXKKGGMXGYFWKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)propanamide
• IUPAC传统名: 2-hydroxy-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)propanamide
• 别名: 2-hydroxy-N-isobutyl-N-{[1-(2-methoxybenzyl)piperidin-4-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.475019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32661238
• LogD (pH = 7.4): 1.4381382
• Log P: 2.4670918
• 摩尔折射率: 105.5445 cm^3
• 极化性: 41.249893 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.92
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8