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

• ChemBase编号: 851748
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)Cc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)Cc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-24-18(14-25-11-9-21-15-25)22-23-20(24)17-8-5-10-26(13-17)19(27)12-16-6-3-2-4-7-16/h2-4,6-7,9,11,15,17H,5,8,10,12-14H2,1H3
• InChIKey: AUXNUDJJAXHKDT-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}-2-phenylethan-1-one
• IUPAC传统名: 1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-phenylethanone
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(phenylacetyl)piperidine

理论计算性质

Provided by Chembridge

• Log P: 1.12
• LOG S: -2.81
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 104.9229 cm^3
• 极化性: 39.160534 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3222069
• LogD (pH = 7.4): 0.7869686
• Log P: 0.847678