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

• ChemBase编号: 722486
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: N1(C(CN(Cc2sc(nc2)C)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cnc(s1)C
• InChI: InChI=1S/C20H29N3O2S/c1-15-10-17(4-5-20(15)25-3)12-23-8-7-22(13-18(23)6-9-24)14-19-11-21-16(2)26-19/h4-5,10-11,18,24H,6-9,12-14H2,1-3H3
• InChIKey: BNTWVIJGTVSQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-3-methylbenzyl)-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): -0.07920735
• LogD (pH = 7.4): 1.6491705
• Log P: 2.1859071
• 摩尔折射率: 107.0289 cm^3
• 极化性: 41.41057 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: 3.04
• LOG S: -1.53
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6