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

• ChemBase编号: 838283
• 分子式: C14H25N5O3S
• 平均质量: 343.445
• 单一同位素质量: 343.16781069
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(S(=O)(=O)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)S(=O)(=O)C)CN1CCOCC1
• InChI: InChI=1S/C14H25N5O3S/c1-17-13(11-18-6-8-22-9-7-18)15-16-14(17)12-4-3-5-19(10-12)23(2,20)21/h12H,3-11H2,1-2H3
• InChIKey: ONXQCSSRZWTJBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(1-methanesulfonylpiperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[5-(1-methanesulfonylpiperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}morpholine
• 别名: 4-({4-methyl-5-[1-(methylsulfonyl)piperidin-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): -1.6648002
• LogD (pH = 7.4): -1.5993081
• Log P: -1.5984058
• 摩尔折射率: 88.9551 cm^3
• 极化性: 34.43612 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: -0.28
• LOG S: -1.77
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 3