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

• ChemBase编号: 489695
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(c2ccncc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ccncc1)CN1CCOCC1
• InChI: InChI=1S/C18H26N6O/c1-22-17(14-23-9-11-25-12-10-23)20-21-18(22)15-3-2-8-24(13-15)16-4-6-19-7-5-16/h4-7,15H,2-3,8-14H2,1H3
• InChIKey: WFELKKTVBNDXGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7045347
• LogD (pH = 7.4): -0.4871205
• Log P: 0.35310876
• 摩尔折射率: 99.4245 cm^3
• 极化性: 36.958256 Å^3
• 极化表面积: 59.31 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: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.24
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4