4-[5-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 335154
• 分子式: C24H31FN2O3S
• 平均质量: 446.5779432
• 单一同位素质量: 446.20394208
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2sc(C#CC(O)(C)C)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C24H31FN2O3S/c1-24(2,29)10-8-21-6-7-22(31-21)17-26-11-12-27(19(16-26)9-13-28)15-18-4-5-20(30-3)14-23(18)25/h4-7,14,19,28-29H,9,11-13,15-17H2,1-3H3
• InChIKey: JZBOLQMPDIATHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[5-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[4-(2-fluoro-4-methoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-thienyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.647096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2377067
• LogD (pH = 7.4): 2.9210162
• Log P: 3.3498576
• 摩尔折射率: 120.9497 cm^3
• 极化性: 47.15902 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.14
• LOG S: -3.05
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8