1-(2-methoxyethyl)-6-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 425272
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)C2CN(C(=O)CC2)CCOC)cc1
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C20H27N3O4/c1-27-12-11-22-14-16(6-9-18(22)24)20(26)21-13-15-4-7-17(8-5-15)23-10-2-3-19(23)25/h4-5,7-8,16H,2-3,6,9-14H2,1H3,(H,21,26)
• InChIKey: BDKJIKQXHJHDQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-6-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-6-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-6-oxo-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.374026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10970224
• LogD (pH = 7.4): -0.10970214
• Log P: -0.10970213
• 摩尔折射率: 101.0907 cm^3
• 极化性: 38.986614 Å^3
• 极化表面积: 78.95 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: 1.12
• LOG S: -2.55
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6