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

• ChemBase编号: 705724
• 分子式: C15H27N5O3S
• 平均质量: 357.47158
• 单一同位素质量: 357.18346075
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(S(=O)(=O)CC)CCC1)C
• Canonical SMILES: CCS(=O)(=O)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C15H27N5O3S/c1-3-24(21,22)20-6-4-5-13(11-20)15-17-16-14(18(15)2)12-19-7-9-23-10-8-19/h13H,3-12H2,1-2H3
• InChIKey: GCTYDSWOYWBLFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(ethanesulfonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(ethanesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({5-[1-(ethylsulfonyl)piperidin-3-yl]-4-methyl-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): -1.155803
• LogD (pH = 7.4): -1.0903109
• Log P: -1.0894088
• 摩尔折射率: 93.8275 cm^3
• 极化性: 36.26558 Å^3
• 极化表面积: 80.56 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: 0.25
• LOG S: -2.32
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4