4-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 716470
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2ccncc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C19H22N2OS/c1-23-18-7-3-2-6-17(18)19(22)16-5-4-12-21(14-16)13-15-8-10-20-11-9-15/h2-3,6-11,16H,4-5,12-14H2,1H3
• InChIKey: DVQCHUWVVNCRPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 4-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)pyridine
• 别名: [2-(methylthio)phenyl][1-(4-pyridinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.19013
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3499166
• LogD (pH = 7.4): 2.974407
• Log P: 3.3084445
• 摩尔折射率: 97.2477 cm^3
• 极化性: 37.667496 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: 3.3
• LOG S: -2.78
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4