N-{1-benzyl-2-methyl-7-[2-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}-2-methylpropanamide

• ChemBase编号: 372722
• 分子式: C29H34N6O2
• 平均质量: 498.61926
• 单一同位素质量: 498.27432436
• SMILES: n1(c2c(C(=O)N3C(c4n(ccn4)C)CCCC3)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C(C(C)C)Nc1cc2nc(n(c2c(c1)C(=O)N1CCCCC1c1nccn1C)Cc1ccccc1)C
• InChI: InChI=1S/C29H34N6O2/c1-19(2)28(36)32-22-16-23(29(37)34-14-9-8-12-25(34)27-30-13-15-33(27)4)26-24(17-22)31-20(3)35(26)18-21-10-6-5-7-11-21/h5-7,10-11,13,15-17,19,25H,8-9,12,14,18H2,1-4H3,(H,32,36)
• InChIKey: NGONJOWRJWSVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-benzyl-2-methyl-7-[2-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}-2-methylpropanamide
• IUPAC传统名: N-{1-benzyl-2-methyl-7-[2-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-1,3-benzodiazol-5-yl}-2-methylpropanamide
• 别名: N-(1-benzyl-2-methyl-7-{[2-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1H-benzimidazol-5-yl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.318532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.356645
• LogD (pH = 7.4): 4.056716
• Log P: 4.075111
• 摩尔折射率: 145.5331 cm^3
• 极化性: 55.81053 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.11
• LOG S: -6.87
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5