2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 726395
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2sc(nc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cnc(s1)C
• InChI: InChI=1S/C21H31N3O2S/c1-15-16(2)21(26-4)6-5-18(15)12-24-9-8-23(13-19(24)7-10-25)14-20-11-22-17(3)27-20/h5-6,11,19,25H,7-10,12-14H2,1-4H3
• InChIKey: JRGCPNQRZXFPNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-2,3-dimethylbenzyl)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-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): 0.2985605
• LogD (pH = 7.4): 2.054315
• Log P: 2.6993284
• 摩尔折射率: 112.0701 cm^3
• 极化性: 43.174793 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: 3.44
• LOG S: -1.63
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6