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

• ChemBase编号: 778365
• 分子式: C22H21ClN6O
• 平均质量: 420.89474
• 单一同位素质量: 420.146537
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H21ClN6O/c23-17-9-7-15(8-10-17)12-29-14-20(26-27-29)22(30)28-11-3-4-16(13-28)21-24-18-5-1-2-6-19(18)25-21/h1-2,5-10,14,16H,3-4,11-13H2,(H,24,25)
• InChIKey: UZZPOUHTCIIPMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6689448
• LogD (pH = 7.4): 3.8642762
• Log P: 3.8675232
• 摩尔折射率: 126.229 cm^3
• 极化性: 44.705517 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -6.63
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4