4-chloro-2-[(1E)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-methylprop-1-en-1-yl]phenol

• ChemBase编号: 443412
• 分子式: C18H20ClFN4O
• 平均质量: 362.8290032
• 单一同位素质量: 362.13096718
• SMILES: c1(N2CCN(C/C(=C/c3c(ccc(c3)Cl)O)/C)CC2)ncc(cn1)F
• Canonical SMILES: C/C(=C\c1cc(Cl)ccc1O)/CN1CCN(CC1)c1ncc(cn1)F
• InChI: InChI=1S/C18H20ClFN4O/c1-13(8-14-9-15(19)2-3-17(14)25)12-23-4-6-24(7-5-23)18-21-10-16(20)11-22-18/h2-3,8-11,25H,4-7,12H2,1H3/b13-8+
• InChIKey: YMKVCYDTFJUNQR-MDWZMJQESA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-[(1E)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-methylprop-1-en-1-yl]phenol
• IUPAC传统名: 4-chloro-2-[(1E)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-methylprop-1-en-1-yl]phenol
• 别名: 4-chloro-2-{(1E)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-methylprop-1-en-1-yl}phenol

理论计算性质

JChem

• Acid pKa: 8.800033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2987123
• LogD (pH = 7.4): 3.5698342
• Log P: 3.6073387
• 摩尔折射率: 99.3623 cm^3
• 极化性: 36.788082 Å^3
• 极化表面积: 52.49 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: 3.1
• LOG S: -2.91
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4