4-chloro-N,N-dimethyl-5-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1,3-thiazol-2-amine

• ChemBase编号: 343869
• 分子式: C19H24ClN3OS2
• 平均质量: 409.99636
• 单一同位素质量: 409.10493208
• SMILES: n1c(sc(c1Cl)CN1CC(C(=O)c2c(SC)cccc2)CCC1)N(C)C
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C19H24ClN3OS2/c1-22(2)19-21-18(20)16(26-19)12-23-10-6-7-13(11-23)17(24)14-8-4-5-9-15(14)25-3/h4-5,8-9,13H,6-7,10-12H2,1-3H3
• InChIKey: POJKAUZZNUEHTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-dimethyl-5-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-N,N-dimethyl-5-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1,3-thiazol-2-amine
• 别名: (1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.189693
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6781435
• LogD (pH = 7.4): 4.8491483
• Log P: 4.9338646
• 摩尔折射率: 114.1651 cm^3
• 极化性: 43.09754 Å^3
• 极化表面积: 36.44 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: 4.63
• LOG S: -4.56
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4