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

• ChemBase编号: 591029
• 分子式: C20H32N2O3S
• 平均质量: 380.54468
• 单一同位素质量: 380.21336389
• SMILES: N1(C(CN(CC1)C1CCSCC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)C1CCSCC1
• InChI: InChI=1S/C20H32N2O3S/c1-24-19-11-16(12-20(13-19)25-2)14-21-6-7-22(15-18(21)3-8-23)17-4-9-26-10-5-17/h11-13,17-18,23H,3-10,14-15H2,1-2H3
• InChIKey: OKVBAJSSYAGZBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(tetrahydro-2H-thiopyran-4-yl)-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): -1.4596682
• LogD (pH = 7.4): 0.14596303
• Log P: 1.7287047
• 摩尔折射率: 108.8582 cm^3
• 极化性: 42.734455 Å^3
• 极化表面积: 45.17 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: 2.54
• LOG S: -1.69
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5