2-methyl-6-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 741641
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C20H24N2OS/c1-15-7-5-9-17(21-15)14-22-12-6-8-16(13-22)20(23)18-10-3-4-11-19(18)24-2/h3-5,7,9-11,16H,6,8,12-14H2,1-2H3
• InChIKey: AERBGOBZIJWWRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-methyl-6-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)pyridine
• 别名: {1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.18933
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2565253
• LogD (pH = 7.4): 3.434773
• Log P: 3.5212865
• 摩尔折射率: 101.317 cm^3
• 极化性: 39.435486 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: 3.8
• LOG S: -3.51
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4