N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 786202
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C)C1CC(=O)NC1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)C1CNC(=O)C1)CC(C)C
• InChI: InChI=1S/C23H35N3O3/c1-17(2)14-26(23(28)20-12-22(27)24-13-20)15-18-8-10-25(11-9-18)16-19-6-4-5-7-21(19)29-3/h4-7,17-18,20H,8-16H2,1-3H3,(H,24,27)
• InChIKey: UQFAUZKHBPPTRI-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)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)piperidin-4-yl]methyl}-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.701898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0557413
• LogD (pH = 7.4): 0.7090107
• Log P: 1.7379642
• 摩尔折射率: 115.0485 cm^3
• 极化性: 44.79366 Å^3
• 极化表面积: 61.88 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: 1.05
• LOG S: -3.02
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8