2-{1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl}-5-methyl-1H-1,3-benzodiazole

• ChemBase编号: 417627
• 分子式: C22H21ClN6
• 平均质量: 404.89534
• 单一同位素质量: 404.15162238
• SMILES: n1c([nH]c2c1cc(cc2)C)C1CCN(c2nc(c3ccc(cc3)Cl)cnn2)CC1
• Canonical SMILES: Clc1ccc(cc1)c1cnnc(n1)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C22H21ClN6/c1-14-2-7-18-19(12-14)26-21(25-18)16-8-10-29(11-9-16)22-27-20(13-24-28-22)15-3-5-17(23)6-4-15/h2-7,12-13,16H,8-11H2,1H3,(H,25,26)
• InChIKey: XYFXVRAICARPGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.652194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8248768
• LogD (pH = 7.4): 4.6435437
• Log P: 4.6863623
• 摩尔折射率: 116.7178 cm^3
• 极化性: 45.70131 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -7.44
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3