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

• ChemBase编号: 458025
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N1CC(c2n(c(nn2)CN2CCOCC2)C)CCC1)C1CC1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)S(=O)(=O)C1CC1)CN1CCOCC1
• InChI: InChI=1S/C16H27N5O3S/c1-19-15(12-20-7-9-24-10-8-20)17-18-16(19)13-3-2-6-21(11-13)25(22,23)14-4-5-14/h13-14H,2-12H2,1H3
• InChIKey: PUCRKVKRJXSADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(cyclopropanesulfonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(cyclopropanesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({5-[1-(cyclopropylsulfonyl)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): -0.89485717
• LogD (pH = 7.4): -0.82936513
• Log P: -0.8284629
• 摩尔折射率: 96.4139 cm^3
• 极化性: 37.38181 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: 0.09
• LOG S: -2.27
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4