5-methyl-4-[1-(4-phenylbenzoyl)piperidin-3-yl]-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidine

• ChemBase编号: 865707
• 分子式: C29H28N4OS
• 平均质量: 480.62382
• 单一同位素质量: 480.19838254
• SMILES: N1(C(=O)c2ccc(cc2)c2ccccc2)CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCc2cccnc2)ncc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H28N4OS/c1-21-17-31-29(35-20-22-7-5-15-30-18-22)32-27(21)26-10-6-16-33(19-26)28(34)25-13-11-24(12-14-25)23-8-3-2-4-9-23/h2-5,7-9,11-15,17-18,26H,6,10,16,19-20H2,1H3
• InChIKey: SIAHMROMFGKPTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[1-(4-phenylbenzoyl)piperidin-3-yl]-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidine
• IUPAC传统名: 5-methyl-4-[1-(4-phenylbenzoyl)piperidin-3-yl]-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidine
• 别名: 4-[1-(4-biphenylylcarbonyl)-3-piperidinyl]-5-methyl-2-[(3-pyridinylmethyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.6974416
• LogD (pH = 7.4): 5.7742825
• Log P: 5.77538
• 摩尔折射率: 143.215 cm^3
• 极化性: 55.8109 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: 4.51
• LOG S: -8.31
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6