3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-[3-(1H-1,2,4-triazol-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 318432
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: c1(n(c(nn1)CO)C)C1CN(C(=O)Nc2cc(n3ncnc3)ccc2)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)C(=O)Nc1cccc(c1)n1cncn1
• InChI: InChI=1S/C18H22N8O2/c1-24-16(10-27)22-23-17(24)13-4-3-7-25(9-13)18(28)21-14-5-2-6-15(8-14)26-12-19-11-20-26/h2,5-6,8,11-13,27H,3-4,7,9-10H2,1H3,(H,21,28)
• InChIKey: IZCCOQGTPDKTTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-[3-(1H-1,2,4-triazol-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-[3-(1,2,4-triazol-1-yl)phenyl]piperidine-1-carboxamide
• 别名: 3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-[3-(1H-1,2,4-triazol-1-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0674715
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.27683103
• LogD (pH = 7.4): -0.27669555
• Log P: -0.27669293
• 摩尔折射率: 107.2204 cm^3
• 极化性: 38.96821 Å^3
• 极化表面积: 113.99 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: 6
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.6
• 极化表面积: 113.99 Å^2
• 可自由旋转的化学键: 4