1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-phenylbutan-1-one

• ChemBase编号: 411267
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)CCCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)CCCc1ccccc1
• InChI: InChI=1S/C22H28N6O/c1-26-20(16-27-14-12-23-17-27)24-25-22(26)19-10-6-13-28(15-19)21(29)11-5-9-18-7-3-2-4-8-18/h2-4,7-8,12,14,17,19H,5-6,9-11,13,15-16H2,1H3
• InChIKey: VBHNTTOOYRVVEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-phenylbutan-1-one
• IUPAC传统名: 1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-4-phenylbutan-1-one
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(4-phenylbutanoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2113441
• LogD (pH = 7.4): 1.6761059
• Log P: 1.7368153
• 摩尔折射率: 114.1249 cm^3
• 极化性: 42.84148 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.79
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7