6-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 779775
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: c1(nc(nc(c1)O)C)C1CN(C/C=C/c2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C19H22FN3O/c1-14-21-18(12-19(24)22-14)16-5-3-11-23(13-16)10-2-4-15-6-8-17(20)9-7-15/h2,4,6-9,12,16H,3,5,10-11,13H2,1H3,(H,21,22,24)/b4-2+
• InChIKey: AGMJOCYWKMCYST-DUXPYHPUSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.672459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.046426
• LogD (pH = 7.4): 3.7630885
• Log P: 4.252752
• 摩尔折射率: 94.9525 cm^3
• 极化性: 35.437103 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 1.73
• LOG S: -2.06
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4