4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 605859
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(nnc1C1CCN(C(=O)Nc2ccccc2)CC1)Cn1cncc1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cncc1)Nc1ccccc1
• InChI: InChI=1S/C19H23N7O/c1-24-17(13-25-12-9-20-14-25)22-23-18(24)15-7-10-26(11-8-15)19(27)21-16-5-3-2-4-6-16/h2-6,9,12,14-15H,7-8,10-11,13H2,1H3,(H,21,27)
• InChIKey: PXSNJPHUBDQKDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.424592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2396507
• LogD (pH = 7.4): 0.7044198
• Log P: 0.7651297
• 摩尔折射率: 105.4868 cm^3
• 极化性: 38.456036 Å^3
• 极化表面积: 80.87 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: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.33
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4