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

• ChemBase编号: 398680
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: n1c([nH]c2c1cccc2)CC1CN(Cc2n(ccn2)CCC)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H27N5/c1-2-10-25-12-9-21-20(25)15-24-11-5-6-16(14-24)13-19-22-17-7-3-4-8-18(17)23-19/h3-4,7-9,12,16H,2,5-6,10-11,13-15H2,1H3,(H,22,23)
• InChIKey: FCFJFXOFFFNCOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.517451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23824717
• LogD (pH = 7.4): 2.3421245
• Log P: 2.9179258
• 摩尔折射率: 100.6973 cm^3
• 极化性: 40.142056 Å^3
• 极化表面积: 49.74 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: 3.23
• LOG S: -3.41
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6