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

• ChemBase编号: 362561
• 分子式: C29H28N4OS
• 平均质量: 480.62382
• 单一同位素质量: 480.19838254
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)CSc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1)CSc1ccccc1
• InChI: InChI=1S/C29H28N4OS/c1-21-8-5-6-12-25(21)26-19-31-29(23-9-7-15-30-18-23)32-28(26)22-13-16-33(17-14-22)27(34)20-35-24-10-3-2-4-11-24/h2-12,15,18-19,22H,13-14,16-17,20H2,1H3
• InChIKey: RGAGYPGDSSGQIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(phenylsulfanyl)ethanone
• 别名: 5-(2-methylphenyl)-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): 5.2479544
• LogD (pH = 7.4): 5.2565565
• Log P: 5.2566676
• 摩尔折射率: 153.1483 cm^3
• 极化性: 56.72286 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -6.42
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6