3-[(2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)(methyl)amino]propane-1,2-diol

• ChemBase编号: 587714
• 分子式: C19H26FN5O2
• 平均质量: 375.4404432
• 单一同位素质量: 375.20705332
• SMILES: n1c(N2CCN(Cc3cc(F)ccc3)CC2)nccc1N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1ccnc(n1)N1CCN(CC1)Cc1cccc(c1)F)C)O
• InChI: InChI=1S/C19H26FN5O2/c1-23(13-17(27)14-26)18-5-6-21-19(22-18)25-9-7-24(8-10-25)12-15-3-2-4-16(20)11-15/h2-6,11,17,26-27H,7-10,12-14H2,1H3
• InChIKey: DRRSAZVZQPRTGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)(methyl)amino]propane-1,2-diol
• IUPAC传统名: 3-[(2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)(methyl)amino]propane-1,2-diol
• 别名: 3-[{2-[4-(3-fluorobenzyl)-1-piperazinyl]-4-pyrimidinyl}(methyl)amino]-1,2-propanediol

理论计算性质

JChem

• Acid pKa: 13.98491
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.0064341496
• LogD (pH = 7.4): 1.808489
• Log P: 1.9329244
• 摩尔折射率: 104.9729 cm^3
• 极化性: 38.70695 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.54
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7