N-[7-(3-benzoylpiperidine-1-carbonyl)-2-cyclobutyl-1-methyl-1H-1,3-benzodiazol-5-yl]-2-methoxyacetamide

• ChemBase编号: 619908
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: n1(c(nc2c1c(C(=O)N1CC(C(=O)c3ccccc3)CCC1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCCC(C1)C(=O)c1ccccc1)C)C1CCC1
• InChI: InChI=1S/C28H32N4O4/c1-31-25-22(28(35)32-13-7-12-20(16-32)26(34)18-8-4-3-5-9-18)14-21(29-24(33)17-36-2)15-23(25)30-27(31)19-10-6-11-19/h3-5,8-9,14-15,19-20H,6-7,10-13,16-17H2,1-2H3,(H,29,33)
• InChIKey: ARKRUXZIDKJFGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7-(3-benzoylpiperidine-1-carbonyl)-2-cyclobutyl-1-methyl-1H-1,3-benzodiazol-5-yl]-2-methoxyacetamide
• IUPAC传统名: N-[7-(3-benzoylpiperidine-1-carbonyl)-2-cyclobutyl-1-methyl-1,3-benzodiazol-5-yl]-2-methoxyacetamide
• 别名: N-{7-[(3-benzoyl-1-piperidinyl)carbonyl]-2-cyclobutyl-1-methyl-1H-benzimidazol-5-yl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.373787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.040244
• LogD (pH = 7.4): 3.1734235
• Log P: 3.1754482
• 摩尔折射率: 138.5393 cm^3
• 极化性: 53.181343 Å^3
• 极化表面积: 93.53 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: 3.29
• LOG S: -6.23
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6