(2E)-3-(3,4-difluorophenyl)-1-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)prop-2-en-1-one

• ChemBase编号: 519257
• 分子式: C24H27F2N3O2S
• 平均质量: 459.5518864
• 单一同位素质量: 459.17920456
• SMILES: N1(C(=O)/C=C/c2cc(c(cc2)F)F)CC(c2nc(ncc2C)SCC2OCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCC2CCCO2)ncc1C)/C=C/c1ccc(c(c1)F)F
• InChI: InChI=1S/C24H27F2N3O2S/c1-16-13-27-24(32-15-19-5-3-11-31-19)28-23(16)18-4-2-10-29(14-18)22(30)9-7-17-6-8-20(25)21(26)12-17/h6-9,12-13,18-19H,2-5,10-11,14-15H2,1H3/b9-7+
• InChIKey: CTZRRWVMUMPAPK-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3,4-difluorophenyl)-1-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-3-(3,4-difluorophenyl)-1-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)prop-2-en-1-one
• 别名: 4-{1-[(2E)-3-(3,4-difluorophenyl)-2-propenoyl]-3-piperidinyl}-5-methyl-2-[(tetrahydro-2-furanylmethyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.674666
• LogD (pH = 7.4): 4.674697
• Log P: 4.6746974
• 摩尔折射率: 124.2103 cm^3
• 极化性: 46.5449 Å^3
• 极化表面积: 55.32 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: 4.08
• LOG S: -7.55
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6