1-(2-{1-[2-(phenylsulfanyl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 520910
• 分子式: C20H28N2OS
• 平均质量: 344.51412
• 单一同位素质量: 344.19223453
• SMILES: N1(C(C2=CCCN(C2)CCSc2ccccc2)CCCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCCCC1C1=CCCN(C1)CCSc1ccccc1
• InChI: InChI=1S/C20H28N2OS/c1-17(23)22-13-6-5-11-20(22)18-8-7-12-21(16-18)14-15-24-19-9-3-2-4-10-19/h2-4,8-10,20H,5-7,11-16H2,1H3
• InChIKey: QTRYGUGNMDETSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[2-(phenylsulfanyl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(2-{1-[2-(phenylsulfanyl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}piperidin-1-yl)ethanone
• 别名: 5-(1-acetylpiperidin-2-yl)-1-[2-(phenylthio)ethyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.036248434
• LogD (pH = 7.4): 1.7200321
• Log P: 2.8131382
• 摩尔折射率: 104.0107 cm^3
• 极化性: 40.209408 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.97
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5