3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine

• ChemBase编号: 458167
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1nc(cn1CC1CN(C(=O)c2cc(n3cnnc3)ccc2)CCC1)C1CC1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCCC(C1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C20H23N7O/c28-20(17-4-1-5-18(9-17)26-13-21-22-14-26)25-8-2-3-15(10-25)11-27-12-19(23-24-27)16-6-7-16/h1,4-5,9,12-16H,2-3,6-8,10-11H2
• InChIKey: DUGMTCKIPWBUHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3440018
• LogD (pH = 7.4): 1.3441398
• Log P: 1.3441416
• 摩尔折射率: 128.5857 cm^3
• 极化性: 39.940765 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.54
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5