1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one

• ChemBase编号: 341900
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1c([nH]c2c1cc(CC(=O)N1CCC(c3n(ccn3)CCCC)CC1)cc2)C
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C22H29N5O/c1-3-4-10-27-13-9-23-22(27)18-7-11-26(12-8-18)21(28)15-17-5-6-19-20(14-17)25-16(2)24-19/h5-6,9,13-14,18H,3-4,7-8,10-12,15H2,1-2H3,(H,24,25)
• InChIKey: VZFBNUVZZUWOMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethanone
• 别名: 5-{2-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.677129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0446699
• LogD (pH = 7.4): 2.421659
• Log P: 2.4825985
• 摩尔折射率: 110.2944 cm^3
• 极化性: 43.473907 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.13
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6