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

• ChemBase编号: 469865
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: n1c([nH]c2c1cccc2)CC1CN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N4/c1-15-6-4-8-17(21-15)14-24-11-5-7-16(13-24)12-20-22-18-9-2-3-10-19(18)23-20/h2-4,6,8-10,16H,5,7,11-14H2,1H3,(H,22,23)
• InChIKey: SJKIUHQHURWTDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.517468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3398174
• LogD (pH = 7.4): 1.8910466
• Log P: 2.8553925
• 摩尔折射率: 96.1586 cm^3
• 极化性: 38.778744 Å^3
• 极化表面积: 44.81 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: 2.77
• LOG S: -1.59
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4