3-[2-(methylsulfanyl)benzoyl]-1-[(5-methylthiophen-2-yl)methyl]piperidine

• ChemBase编号: 641542
• 分子式: C19H23NOS2
• 平均质量: 345.52202
• 单一同位素质量: 345.12210636
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2sc(cc2)C)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1ccc(s1)C
• InChI: InChI=1S/C19H23NOS2/c1-14-9-10-16(23-14)13-20-11-5-6-15(12-20)19(21)17-7-3-4-8-18(17)22-2/h3-4,7-10,15H,5-6,11-13H2,1-2H3
• InChIKey: GWTHKUPYTCJEFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(methylsulfanyl)benzoyl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 3-[2-(methylsulfanyl)benzoyl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• 别名: {1-[(5-methyl-2-thienyl)methyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.18972
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.512492
• LogD (pH = 7.4): 4.2851205
• Log P: 5.084859
• 摩尔折射率: 101.3508 cm^3
• 极化性: 38.965473 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.94
• LOG S: -4.28
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4