1-{3,5-dimethyl-4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 410870
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2)C)C(=O)C
• InChI: InChI=1S/C22H26N4O2/c1-12-7-5-9-17-19(12)25-21(24-17)16-8-6-10-26(11-16)22(28)18-13(2)20(15(4)27)23-14(18)3/h5,7,9,16,23H,6,8,10-11H2,1-4H3,(H,24,25)
• InChIKey: KOQMMCNDVUHKMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl}ethanone
• 别名: 1-(3,5-dimethyl-4-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.037459
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.548378
• LogD (pH = 7.4): 2.8832986
• Log P: 2.8901076
• 摩尔折射率: 110.1944 cm^3
• 极化性: 42.29199 Å^3
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.17
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3