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

• ChemBase编号: 322981
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(nc2c([nH]1)cc(cc2)C)CN1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)CN1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C20H27N5/c1-15-6-7-18-19(13-15)23-20(22-18)14-25-10-4-3-5-17(25)8-11-24-12-9-21-16(24)2/h6-7,9,12-13,17H,3-5,8,10-11,14H2,1-2H3,(H,22,23)
• InChIKey: KTCPAVVMEOZIIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-({2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}methyl)-3H-1,3-benzodiazole
• 别名: 6-methyl-2-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.693101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26295155
• LogD (pH = 7.4): 1.9982038
• Log P: 2.787573
• 摩尔折射率: 100.9382 cm^3
• 极化性: 40.06349 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.28
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5