1-({4-methyl-5-[1-(pyridin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane

• ChemBase编号: 636845
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1(c(nnc1C1CCN(c2ccncc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCCCCC1)C1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C20H30N6/c1-24-19(16-25-12-4-2-3-5-13-25)22-23-20(24)17-8-14-26(15-9-17)18-6-10-21-11-7-18/h6-7,10-11,17H,2-5,8-9,12-16H2,1H3
• InChIKey: XVTGOPXRWYVGAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(pyridin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane
• IUPAC传统名: 1-({4-methyl-5-[1-(pyridin-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)azepane
• 别名: 1-{[4-methyl-5-(1-pyridin-4-ylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1963943
• LogD (pH = 7.4): 0.55347455
• Log P: 1.7106365
• 摩尔折射率: 107.247 cm^3
• 极化性: 39.94233 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.5
• LOG S: -2.91
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4