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

• ChemBase编号: 437340
• 分子式: C14H24ClN3OS
• 平均质量: 317.87786
• 单一同位素质量: 317.13286108
• SMILES: n1c(sc(c1Cl)CN(CCC1(O)CCCC1)C)N(C)C
• Canonical SMILES: CN(Cc1sc(nc1Cl)N(C)C)CCC1(O)CCCC1
• InChI: InChI=1S/C14H24ClN3OS/c1-17(2)13-16-12(15)11(20-13)10-18(3)9-8-14(19)6-4-5-7-14/h19H,4-10H2,1-3H3
• InChIKey: KPQLHPALZRFJAN-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]cyclopentan-1-ol
• IUPAC传统名: 1-[2-({[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}(methyl)amino)ethyl]cyclopentan-1-ol
• 别名: 1-{2-[{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}(methyl)amino]ethyl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.741707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1338214
• LogD (pH = 7.4): 2.6987562
• Log P: 2.9707189
• 摩尔折射率: 86.8217 cm^3
• 极化性: 32.88811 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 1.75
• LOG S: -2.0
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6