2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 832319
• 分子式: C19H29FN2O2S
• 平均质量: 368.5091632
• 单一同位素质量: 368.1933774
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(CC1)C1CCSCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)C1CCSCC1
• InChI: InChI=1S/C19H29FN2O2S/c1-24-18-3-2-15(19(20)12-18)13-21-7-8-22(14-17(21)4-9-23)16-5-10-25-11-6-16/h2-3,12,16-17,23H,4-11,13-14H2,1H3
• InChIKey: NEFQWQPUKIZLEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-4-(tetrahydro-2H-thiopyran-4-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0961598
• LogD (pH = 7.4): 0.55664486
• Log P: 2.0290778
• 摩尔折射率: 102.6114 cm^3
• 极化性: 39.872543 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -1.67
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5