4-[4-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]but-3-yn-1-ol

• ChemBase编号: 672330
• 分子式: C25H31FN2O3
• 平均质量: 426.5236432
• 单一同位素质量: 426.23187108
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2ccc(C#CCCO)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1ccc(cc1)C#CCCO
• InChI: InChI=1S/C25H31FN2O3/c1-31-24-10-9-22(25(26)16-24)18-28-13-12-27(19-23(28)11-15-30)17-21-7-5-20(6-8-21)4-2-3-14-29/h5-10,16,23,29-30H,3,11-15,17-19H2,1H3
• InChIKey: KUKBPMGSSIBCHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]but-3-yn-1-ol
• IUPAC传统名: 4-[4-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]but-3-yn-1-ol
• 别名: 4-(4-{[4-(2-fluoro-4-methoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenyl)-3-butyn-1-ol

理论计算性质

JChem

• Acid pKa: 15.42827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5594128
• LogD (pH = 7.4): 2.3032503
• Log P: 2.8960462
• 摩尔折射率: 119.9737 cm^3
• 极化性: 46.637478 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.32
• LOG S: -2.1
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9