2-{1-[(4-fluorophenyl)methyl]-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 842797
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: N1(C(CN(Cc2cnc(nc2)c2cc(ccc2)C)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C25H29FN4O/c1-19-3-2-4-22(13-19)25-27-14-21(15-28-25)16-29-10-11-30(24(18-29)9-12-31)17-20-5-7-23(26)8-6-20/h2-8,13-15,24,31H,9-12,16-18H2,1H3
• InChIKey: VOOOUGWMFASOFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(4-fluorobenzyl)-4-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8112545
• LogD (pH = 7.4): 3.5140498
• Log P: 3.9718244
• 摩尔折射率: 133.4243 cm^3
• 极化性: 47.498646 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 4.06
• LOG S: -2.92
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7