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

• ChemBase编号: 479082
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: N1(C(CN(Cc2sc(nc2)C)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cnc(s1)C
• InChI: InChI=1S/C20H29N3O3S/c1-15-21-11-20(27-15)14-22-5-6-23(17(13-22)4-7-24)12-16-8-18(25-2)10-19(9-16)26-3/h8-11,17,24H,4-7,12-14H2,1-3H3
• InChIKey: LXGBZRRODUKCKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,5-dimethoxybenzyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5492842
• LogD (pH = 7.4): 1.1170363
• Log P: 1.5148145
• 摩尔折射率: 108.4509 cm^3
• 极化性: 42.17092 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -0.94
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 6