(2E)-3-(3,5-difluorophenyl)-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}prop-2-en-1-one

• ChemBase编号: 414362
• 分子式: C30H26F2N4O
• 平均质量: 496.5504464
• 单一同位素质量: 496.20746791
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)/C=C/c2cc(cc(c2)F)F)CC1
• Canonical SMILES: Fc1cc(/C=C/C(=O)N2CCC(CC2)c2nc(ncc2c2ccccc2C)c2cccnc2)cc(c1)F
• InChI: InChI=1S/C30H26F2N4O/c1-20-5-2-3-7-26(20)27-19-34-30(23-6-4-12-33-18-23)35-29(27)22-10-13-36(14-11-22)28(37)9-8-21-15-24(31)17-25(32)16-21/h2-9,12,15-19,22H,10-11,13-14H2,1H3/b9-8+
• InChIKey: CVXLIDGMKJDPTC-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3,5-difluorophenyl)-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}prop-2-en-1-one
• IUPAC传统名: (2E)-3-(3,5-difluorophenyl)-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}prop-2-en-1-one
• 别名: 4-{1-[(2E)-3-(3,5-difluorophenyl)-2-propenoyl]-4-piperidinyl}-5-(2-methylphenyl)-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.981052
• LogD (pH = 7.4): 5.989655
• Log P: 5.989766
• 摩尔折射率: 151.5919 cm^3
• 极化性: 54.569588 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.63
• LOG S: -8.49
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5