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

• ChemBase编号: 702116
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: n1c([nH]c2c1cccc2)CC1CN(Cc2n(cnc2)C)CCC1
• Canonical SMILES: Cn1cncc1CN1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H23N5/c1-22-13-19-10-15(22)12-23-8-4-5-14(11-23)9-18-20-16-6-2-3-7-17(16)21-18/h2-3,6-7,10,13-14H,4-5,8-9,11-12H2,1H3,(H,20,21)
• InChIKey: IKKOQQIFMPFVTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.517497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4315686
• LogD (pH = 7.4): 0.6388302
• Log P: 1.8854301
• 摩尔折射率: 91.9752 cm^3
• 极化性: 36.449413 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: 1.38
• LOG S: -1.63
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4