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

• ChemBase编号: 613351
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: C1(C(=O)c2ccc(SC)cc2)CN(CCc2ncccc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)CCc1ccccn1
• InChI: InChI=1S/C20H24N2OS/c1-24-19-9-7-16(8-10-19)20(23)17-5-4-13-22(15-17)14-11-18-6-2-3-12-21-18/h2-3,6-10,12,17H,4-5,11,13-15H2,1H3
• InChIKey: ZWXXKQAJGUYROI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.499971
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0108718
• LogD (pH = 7.4): 2.78978
• Log P: 3.626929
• 摩尔折射率: 101.4249 cm^3
• 极化性: 39.433846 Å^3
• 极化表面积: 33.2 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: 3.55
• LOG S: -2.41
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6