4-methyl-2-(1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 347818
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(Cc2n(cnc2)C(C)C)CC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCN(CC1)Cc1cncn1C(C)C
• InChI: InChI=1S/C20H27N5/c1-14(2)25-13-21-11-17(25)12-24-9-7-16(8-10-24)20-22-18-6-4-5-15(3)19(18)23-20/h4-6,11,13-14,16H,7-10,12H2,1-3H3,(H,22,23)
• InChIKey: IBMBKFXZWIFJLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(3-isopropylimidazol-4-yl)methyl]piperidin-4-yl}-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(1-isopropyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.8665905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31105235
• LogD (pH = 7.4): 1.8911633
• Log P: 2.9056792
• 摩尔折射率: 101.6857 cm^3
• 极化性: 40.060493 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.75
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4