2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 457871
• 分子式: C22H30FN3O2S
• 平均质量: 419.5559032
• 单一同位素质量: 419.20427644
• SMILES: n1c(sc2c1CCCC2)CN1CC(N(Cc2c(cc(cc2)OC)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C22H30FN3O2S/c1-28-18-7-6-16(19(23)12-18)13-26-10-9-25(14-17(26)8-11-27)15-22-24-20-4-2-3-5-21(20)29-22/h6-7,12,17,27H,2-5,8-11,13-15H2,1H3
• InChIKey: WCXHHZFOGXBPHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-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): 1.6040328
• LogD (pH = 7.4): 2.9523509
• Log P: 3.0914595
• 摩尔折射率: 114.3028 cm^3
• 极化性: 44.03605 Å^3
• 极化表面积: 48.83 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: 3.89
• LOG S: -2.41
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6