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

• ChemBase编号: 544870
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C(=O)(C1CC(=O)NC1)N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CNC(=O)C1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H33N3O4/c1-28-12-11-25(22(27)19-13-21(26)23-14-19)15-17-7-9-24(10-8-17)16-18-5-3-4-6-20(18)29-2/h3-6,17,19H,7-16H2,1-2H3,(H,23,26)
• InChIKey: KMLNZFGWCBNSDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.528242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3470192
• LogD (pH = 7.4): -0.58226794
• Log P: 0.4466854
• 摩尔折射率: 112.3478 cm^3
• 极化性: 43.655064 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -0.28
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7