3-(1-methyl-1H-imidazole-2-carbonyl)-1-[4-(pyrrolidin-1-yl)benzoyl]piperidine

• ChemBase编号: 579014
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)C2CN(C(=O)c3ccc(N4CCCC4)cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H26N4O2/c1-23-14-10-22-20(23)19(26)17-5-4-13-25(15-17)21(27)16-6-8-18(9-7-16)24-11-2-3-12-24/h6-10,14,17H,2-5,11-13,15H2,1H3
• InChIKey: KJSIHUMMMCIGNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-[4-(pyrrolidin-1-yl)benzoyl]piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-[4-(pyrrolidin-1-yl)benzoyl]piperidine
• 别名: (1-methyl-1H-imidazol-2-yl){1-[4-(1-pyrrolidinyl)benzoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.689796
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.229304
• LogD (pH = 7.4): 2.2508085
• Log P: 2.2510877
• 摩尔折射率: 106.2731 cm^3
• 极化性: 39.4943 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.66
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4