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

• ChemBase编号: 533839
• 分子式: C22H31N3OS
• 平均质量: 385.56604
• 单一同位素质量: 385.21878363
• SMILES: n1c(sc2c1CCCC2)CN1CC(N(Cc2c(C)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C22H31N3OS/c1-17-6-2-3-7-18(17)14-25-12-11-24(15-19(25)10-13-26)16-22-23-20-8-4-5-9-21(20)27-22/h2-3,6-7,19,26H,4-5,8-16H2,1H3
• InChIKey: KWROQVOIGGGDAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methylphenyl)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-methylphenyl)methyl]-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-methylbenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1302588
• LogD (pH = 7.4): 2.8970659
• Log P: 3.6198504
• 摩尔折射率: 112.6644 cm^3
• 极化性: 43.60849 Å^3
• 极化表面积: 39.6 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: 4.14
• LOG S: -2.79
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6