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

• ChemBase编号: 563425
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCOCC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C1CCOCC1)CN1CCOCC1
• InChI: InChI=1S/C18H31N5O2/c1-21-17(14-22-8-12-25-13-9-22)19-20-18(21)15-2-6-23(7-3-15)16-4-10-24-11-5-16/h15-16H,2-14H2,1H3
• InChIKey: ADILXDXPEUTMAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({4-methyl-5-[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-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): -3.9147937
• LogD (pH = 7.4): -2.4211764
• Log P: -0.51506037
• 摩尔折射率: 99.7124 cm^3
• 极化性: 37.83118 Å^3
• 极化表面积: 55.65 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: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.46
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 4