2-[1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-5-methyl-1H-1,3-benzodiazole

• ChemBase编号: 489612
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N1CCC(c2nc3c([nH]2)ccc(c3)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C24H25N3O2/c1-14-5-7-21-18(12-14)16(3)22(29-21)24(28)27-10-8-17(9-11-27)23-25-19-6-4-15(2)13-20(19)26-23/h4-7,12-13,17H,8-11H2,1-3H3,(H,25,26)
• InChIKey: ISBXLMIPSVCVJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-5-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-5-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-4-piperidinyl}-5-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.025658
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1576705
• LogD (pH = 7.4): 4.560535
• Log P: 4.569652
• 摩尔折射率: 113.9194 cm^3
• 极化性: 45.262 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.46
• LOG S: -7.36
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2