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

• ChemBase编号: 326151
• 分子式: C29H32N6O2
• 平均质量: 496.60338
• 单一同位素质量: 496.25867429
• SMILES: c12ncn(c1c(NC(=O)C)cc(C(=O)N1CCN(Cc3cc(ccc3)C)CC1)c2)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C29H32N6O2/c1-21-6-5-7-23(16-21)19-33-12-14-34(15-13-33)29(37)24-17-26-28(27(18-24)32-22(2)36)35(20-31-26)11-9-25-8-3-4-10-30-25/h3-8,10,16-18,20H,9,11-15,19H2,1-2H3,(H,32,36)
• InChIKey: NWWBZDAOZGCKGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazol-7-yl)acetamide
• IUPAC传统名: N-(6-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-3-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazol-4-yl)acetamide
• 别名: N-{5-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazol-7-yl}acetamide

理论计算性质

JChem

• Acid pKa: 12.448646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2004539
• LogD (pH = 7.4): 2.8035905
• Log P: 2.9291823
• 摩尔折射率: 145.9368 cm^3
• 极化性: 55.95263 Å^3
• 极化表面积: 83.36 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: 6
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.32
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7