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

• ChemBase编号: 366983
• 分子式: C28H30N6O2
• 平均质量: 482.5768
• 单一同位素质量: 482.24302423
• SMILES: N1(C(=O)c2cc3ncn(c3c(NC(=O)C)c2)CCc2ncccc2)C(CN(CC1)c1ccccc1)C
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)N1CCN(CC1C)c1ccccc1
• InChI: InChI=1S/C28H30N6O2/c1-20-18-32(24-9-4-3-5-10-24)14-15-34(20)28(36)22-16-25-27(26(17-22)31-21(2)35)33(19-30-25)13-11-23-8-6-7-12-29-23/h3-10,12,16-17,19-20H,11,13-15,18H2,1-2H3,(H,31,35)
• InChIKey: JFBSCYBBMGKFER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.448566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.669996
• LogD (pH = 7.4): 2.9935799
• Log P: 2.998983
• 摩尔折射率: 141.2003 cm^3
• 极化性: 53.799747 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: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -6.36
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6