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

• ChemBase编号: 626298
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: n1c([nH]c2c1cccc2)CC1CN(c2ncc(Cn3cncc3)cc2)CCC1
• Canonical SMILES: c1ncn(c1)Cc1ccc(nc1)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H24N6/c1-2-6-20-19(5-1)25-21(26-20)12-17-4-3-10-28(15-17)22-8-7-18(13-24-22)14-27-11-9-23-16-27/h1-2,5-9,11,13,16-17H,3-4,10,12,14-15H2,(H,25,26)
• InChIKey: WEBCCHBZVNOYKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.517335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1465228
• LogD (pH = 7.4): 3.1016595
• Log P: 3.2333343
• 摩尔折射率: 110.7528 cm^3
• 极化性: 42.909748 Å^3
• 极化表面积: 62.63 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: 2.26
• LOG S: -3.85
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5