1-(3-phenylpiperidin-1-yl)-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 849600
• 分子式: C18H20N2OS
• 平均质量: 312.4292
• 单一同位素质量: 312.12963427
• SMILES: N1(C(=O)CSc2ccncc2)CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1)CSc1ccncc1
• InChI: InChI=1S/C18H20N2OS/c21-18(14-22-17-8-10-19-11-9-17)20-12-4-7-16(13-20)15-5-2-1-3-6-15/h1-3,5-6,8-11,16H,4,7,12-14H2
• InChIKey: IRJRKRLRZUSJOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenylpiperidin-1-yl)-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(3-phenylpiperidin-1-yl)-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 4-{[2-oxo-2-(3-phenylpiperidin-1-yl)ethyl]thio}pyridine

理论计算性质

JChem

• Acid pKa: 18.842245
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.438054
• LogD (pH = 7.4): 2.5385036
• Log P: 2.5399923
• 摩尔折射率: 91.2164 cm^3
• 极化性: 35.447098 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.02
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4