4-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 322145
• 分子式: C24H22F2N4O
• 平均质量: 420.4544864
• 单一同位素质量: 420.17616778
• SMILES: n1c(ncc(c1C1CCN(C(=O)c2cc(cc(c2)F)F)CC1)/C=C/C)c1cnccc1
• Canonical SMILES: C/C=C/c1cnc(nc1C1CCN(CC1)C(=O)c1cc(F)cc(c1)F)c1cccnc1
• InChI: InChI=1S/C24H22F2N4O/c1-2-4-17-15-28-23(18-5-3-8-27-14-18)29-22(17)16-6-9-30(10-7-16)24(31)19-11-20(25)13-21(26)12-19/h2-5,8,11-16H,6-7,9-10H2,1H3/b4-2+
• InChIKey: HCZWLGUTIYEZGG-DUXPYHPUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidine
• 别名: 4-[1-(3,5-difluorobenzoyl)-4-piperidinyl]-5-[(1E)-1-propen-1-yl]-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): 4.324304
• LogD (pH = 7.4): 4.332991
• Log P: 4.333103
• 摩尔折射率: 127.0286 cm^3
• 极化性: 43.500084 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -6.55
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4