1-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 548144
• 分子式: C13H20N4OS
• 平均质量: 280.3891
• 单一同位素质量: 280.13578228
• SMILES: c1(c(nns1)C)CN1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1snnc1C
• InChI: InChI=1S/C13H20N4OS/c1-10-12(19-15-14-10)9-16-7-4-11(5-8-16)17-6-2-3-13(17)18/h11H,2-9H2,1H3
• InChIKey: DOHIPCLXYWQTCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4892356
• LogD (pH = 7.4): 0.021001823
• Log P: 0.24789321
• 摩尔折射率: 75.8919 cm^3
• 极化性: 28.745413 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.81
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3