4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

• ChemBase编号: 322546
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ccc(c3nc[nH]n3)cc2)CC1)CC1CC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H24N6O/c28-21(18-5-3-16(4-6-18)19-23-14-24-25-19)26-10-7-17(8-11-26)20-22-9-12-27(20)13-15-1-2-15/h3-6,9,12,14-15,17H,1-2,7-8,10-11,13H2,(H,23,24,25)
• InChIKey: ZQCQMGFGJZOLJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.441023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7564913
• LogD (pH = 7.4): 2.4360485
• Log P: 2.4710608
• 摩尔折射率: 119.2328 cm^3
• 极化性: 40.803864 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.14
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5