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

• ChemBase编号: 324811
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: n1(c(nnc1C1CCN(CC1)CC(C)C)CN1CCOCC1)C
• Canonical SMILES: CC(CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1)C
• InChI: InChI=1S/C17H31N5O/c1-14(2)12-21-6-4-15(5-7-21)17-19-18-16(20(17)3)13-22-8-10-23-11-9-22/h14-15H,4-13H2,1-3H3
• InChIKey: WFBYKIGJKGDCJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6474032
• LogD (pH = 7.4): -1.1860797
• Log P: 0.7680567
• 摩尔折射率: 94.9811 cm^3
• 极化性: 36.013237 Å^3
• 极化表面积: 46.42 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: 1.58
• LOG S: -1.89
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5