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

• ChemBase编号: 848880
• 分子式: C19H25N3OS2
• 平均质量: 375.5513
• 单一同位素质量: 375.14390444
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2ccc(SC)cc2)CCC1)N(C)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C19H25N3OS2/c1-21(2)19-20-11-17(25-19)13-22-10-4-5-15(12-22)18(23)14-6-8-16(24-3)9-7-14/h6-9,11,15H,4-5,10,12-13H2,1-3H3
• InChIKey: XTRJGTHKUZCPQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.495092
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9941902
• LogD (pH = 7.4): 3.6785605
• Log P: 4.109643
• 摩尔折射率: 108.299 cm^3
• 极化性: 41.13431 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: 3.9
• LOG S: -4.1
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4