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

• ChemBase编号: 778074
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: C1(CCN(C(=O)CSc2ncccc2)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)CSc1ccccn1
• InChI: InChI=1S/C20H22N2O2S/c1-16(23)20(17-7-3-2-4-8-17)10-13-22(14-11-20)19(24)15-25-18-9-5-6-12-21-18/h2-9,12H,10-11,13-15H2,1H3
• InChIKey: OPPQGUIVHCTTJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: 1-{4-phenyl-1-[(2-pyridinylthio)acetyl]-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.556267
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.875014
• LogD (pH = 7.4): 2.8778255
• Log P: 2.8778615
• 摩尔折射率: 101.3503 cm^3
• 极化性: 39.209263 Å^3
• 极化表面积: 50.27 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: 2.85
• LOG S: -4.22
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5