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

• ChemBase编号: 567494
• 分子式: C12H20N4OS
• 平均质量: 268.3784
• 单一同位素质量: 268.13578228
• SMILES: c1(c(nns1)C)CN(C1CCN(C(=O)C)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)C(=O)C)Cc1snnc1C
• InChI: InChI=1S/C12H20N4OS/c1-9-12(18-14-13-9)8-15(3)11-4-6-16(7-5-11)10(2)17/h11H,4-8H2,1-3H3
• InChIKey: UJLYUGGLFBHJLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}piperidin-1-yl)ethanone
• 别名: 1-acetyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.20678
• LogD (pH = 7.4): -0.48838568
• Log P: 0.020890258
• 摩尔折射率: 72.9966 cm^3
• 极化性: 27.62938 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: -1.24
• LOG S: -1.41
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3