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

• ChemBase编号: 707879
• 分子式: C14H25N5O3S
• 平均质量: 343.445
• 单一同位素质量: 343.16781069
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCOCC1)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H25N5O3S/c1-17-13(11-18-7-9-22-10-8-18)15-16-14(17)12-3-5-19(6-4-12)23(2,20)21/h12H,3-11H2,1-2H3
• InChIKey: RLDZVTZZDBODRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(1-methanesulfonylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[5-(1-methanesulfonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}morpholine
• 别名: 4-({4-methyl-5-[1-(methylsulfonyl)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): -1.8208818
• LogD (pH = 7.4): -1.7552181
• Log P: -1.7543133
• 摩尔折射率: 89.1091 cm^3
• 极化性: 34.4362 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.32
• LOG S: -1.73
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 3