2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 721306
• 分子式: C22H31FN4O2S
• 平均质量: 434.5705432
• 单一同位素质量: 434.21517547
• SMILES: c1(ncc(s1)CN1CC(N(Cc2c(cc(cc2)OC)F)CC1)CCO)N1CCCC1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C22H31FN4O2S/c1-29-19-5-4-17(21(23)12-19)14-27-10-9-25(15-18(27)6-11-28)16-20-13-24-22(30-20)26-7-2-3-8-26/h4-5,12-13,18,28H,2-3,6-11,14-16H2,1H3
• InChIKey: RIKMDOISFCLXKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(2-fluoro-4-methoxybenzyl)-4-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0357412
• LogD (pH = 7.4): 2.609717
• Log P: 2.8902142
• 摩尔折射率: 119.2063 cm^3
• 极化性: 45.340343 Å^3
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -2.4
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 7