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

• ChemBase编号: 856301
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: n1(c(nnc1C1CCN(C2CCN(C(=O)C)CC2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C1CCN(CC1)C(=O)C)Cn1cncc1
• InChI: InChI=1S/C20H31N7O/c1-3-27-19(14-24-13-8-21-15-24)22-23-20(27)17-4-9-26(10-5-17)18-6-11-25(12-7-18)16(2)28/h8,13,15,17-18H,3-7,9-12,14H2,1-2H3
• InChIKey: HQFOSJCUIPOGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}piperidin-1-yl)ethanone
• 别名: 1'-acetyl-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.4651003
• LogD (pH = 7.4): -2.3900738
• Log P: -0.75895524
• 摩尔折射率: 110.5547 cm^3
• 极化性: 41.348324 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.42
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5