1-(2-methoxyethyl)-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 753884
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(ncc1)C)c1ccc(CNC(=O)C2CN(C(=O)CC2)CCOC)cc1
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H26N4O3/c1-15-21-9-10-24(15)18-6-3-16(4-7-18)13-22-20(26)17-5-8-19(25)23(14-17)11-12-27-2/h3-4,6-7,9-10,17H,5,8,11-14H2,1-2H3,(H,22,26)
• InChIKey: ZZUVVMLIHXOQPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.498129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5044396
• LogD (pH = 7.4): 0.31352994
• Log P: 0.44774768
• 摩尔折射率: 112.6056 cm^3
• 极化性: 39.973976 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.17
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6