N-(1-benzyl-2-methyl-7-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1H-1,3-benzodiazol-5-yl)acetamide

• ChemBase编号: 487419
• 分子式: C29H32N6O2
• 平均质量: 496.60338
• 单一同位素质量: 496.25867429
• SMILES: n1(c2c(C(=O)N3CCN(Cc4ncccc4C)CC3)cc(cc2nc1C)NC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCN(CC1)Cc1ncccc1C)Cc1ccccc1)C
• InChI: InChI=1S/C29H32N6O2/c1-20-8-7-11-30-27(20)19-33-12-14-34(15-13-33)29(37)25-16-24(32-22(3)36)17-26-28(25)35(21(2)31-26)18-23-9-5-4-6-10-23/h4-11,16-17H,12-15,18-19H2,1-3H3,(H,32,36)
• InChIKey: CBRGKZPKYUHZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzyl-2-methyl-7-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1H-1,3-benzodiazol-5-yl)acetamide
• IUPAC传统名: N-(1-benzyl-2-methyl-7-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,3-benzodiazol-5-yl)acetamide
• 别名: N-[1-benzyl-2-methyl-7-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-1H-benzimidazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.592063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0877974
• LogD (pH = 7.4): 2.7991827
• Log P: 2.8152342
• 摩尔折射率: 145.6781 cm^3
• 极化性: 55.950817 Å^3
• 极化表面积: 83.36 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: 3.45
• LOG S: -6.29
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6