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

• ChemBase编号: 479337
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• 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/C21H32N2O3/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/h5-8,16,18H,9-15H2,1-4H3
• InChIKey: LIDOXNQUAHUAPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.726803
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8348208
• LogD (pH = 7.4): 2.5367393
• Log P: 3.0047953
• 摩尔折射率: 104.6944 cm^3
• 极化性: 40.702675 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.47
• LOG S: -3.94
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8