1-{4-[5-phenyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 791187
• 分子式: C28H26N4OS
• 平均质量: 466.59724
• 单一同位素质量: 466.18273247
• SMILES: n1c(c(cnc1c1cnccc1)c1ccccc1)C1CCN(C(=O)CSc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1)CSc1ccccc1
• InChI: InChI=1S/C28H26N4OS/c33-26(20-34-24-11-5-2-6-12-24)32-16-13-22(14-17-32)27-25(21-8-3-1-4-9-21)19-30-28(31-27)23-10-7-15-29-18-23/h1-12,15,18-19,22H,13-14,16-17,20H2
• InChIKey: MGHSDRVDDAADCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-phenyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{4-[5-phenyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(phenylsulfanyl)ethanone
• 别名: 5-phenyl-4-{1-[(phenylthio)acetyl]-4-piperidinyl}-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 18.848055
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7481427
• LogD (pH = 7.4): 4.7567496
• Log P: 4.7568607
• 摩尔折射率: 148.1071 cm^3
• 极化性: 54.957165 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -6.16
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6