2-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 578086
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(Cc2nc([nH]c2)CCCC)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H29N5/c1-3-4-8-19-22-13-17(23-19)14-26-11-9-16(10-12-26)21-24-18-7-5-6-15(2)20(18)25-21/h5-7,13,16H,3-4,8-12,14H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: DOJNUWGAVBGKDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.726663
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.959843
• LogD (pH = 7.4): 3.1638596
• Log P: 3.7828288
• 摩尔折射率: 105.4915 cm^3
• 极化性: 41.910137 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 3.01
• LOG S: -3.33
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6