1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 850088
• 分子式: C18H22N2OS2
• 平均质量: 346.51008
• 单一同位素质量: 346.11735533
• SMILES: n1c(sc(c1)CN1CC(C(=O)c2ccc(SC)cc2)CCC1)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1cnc(s1)C
• InChI: InChI=1S/C18H22N2OS2/c1-13-19-10-17(23-13)12-20-9-3-4-15(11-20)18(21)14-5-7-16(22-2)8-6-14/h5-8,10,15H,3-4,9,11-12H2,1-2H3
• InChIKey: ANRSDSQEEIUXHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4-(methylsulfanyl)benzoyl]piperidine
• 别名: {1-[(2-methyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2799666
• LogD (pH = 7.4): 2.9789195
• Log P: 3.4404137
• 摩尔折射率: 98.8378 cm^3
• 极化性: 38.078495 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.63
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4