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

• ChemBase编号: 520425
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2ccccc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cc1ccccc1)Cn1cncc1
• InChI: InChI=1S/C21H26N6O/c1-2-27-19(15-25-13-10-22-16-25)23-24-21(27)18-8-11-26(12-9-18)20(28)14-17-6-4-3-5-7-17/h3-7,10,13,16,18H,2,8-9,11-12,14-15H2,1H3
• InChIKey: XSBKSIBJMJLWKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.523111
• LogD (pH = 7.4): 0.98786926
• Log P: 1.0485785
• 摩尔折射率: 109.8255 cm^3
• 极化性: 40.99998 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.33
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6