3-({4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}methyl)phenol

• ChemBase编号: 345860
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(N2CCN(Cc3cc(O)ccc3)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: Oc1cccc(c1)CN1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c19-18(20,21)6-4-15-5-7-22-17(23-15)25-10-8-24(9-11-25)13-14-2-1-3-16(26)12-14/h1-3,5,7,12,26H,4,6,8-11,13H2
• InChIKey: XMNFTVBTYOCLRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}methyl)phenol
• IUPAC传统名: 3-({4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}methyl)phenol
• 别名: 3-({4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.120358
• LogD (pH = 7.4): 3.4378734
• Log P: 3.571229
• 摩尔折射率: 94.3432 cm^3
• 极化性: 34.557674 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 2.79
• LOG S: -2.67
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5