1-[2-({[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}(methyl)amino)ethyl]piperidin-2-one

• ChemBase编号: 564831
• 分子式: C14H23ClN4OS
• 平均质量: 330.87662
• 单一同位素质量: 330.12811006
• SMILES: n1c(sc(c1Cl)CN(CCN1C(=O)CCCC1)C)N(C)C
• Canonical SMILES: CN(Cc1sc(nc1Cl)N(C)C)CCN1CCCCC1=O
• InChI: InChI=1S/C14H23ClN4OS/c1-17(2)14-16-13(15)11(21-14)10-18(3)8-9-19-7-5-4-6-12(19)20/h4-10H2,1-3H3
• InChIKey: FDSWBODDBQZCIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}(methyl)amino)ethyl]piperidin-2-one
• IUPAC传统名: 1-[2-({[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}(methyl)amino)ethyl]piperidin-2-one
• 别名: 1-{2-[{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}(methyl)amino]ethyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2471687
• LogD (pH = 7.4): 2.193628
• Log P: 2.239501
• 摩尔折射率: 89.1478 cm^3
• 极化性: 33.499508 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.68
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6