2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 445415
• 分子式: C20H32N2O3S2
• 平均质量: 412.60968
• 单一同位素质量: 412.18543489
• SMILES: N1(CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO)C1CSCCSC1
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)C1CSCCSC1
• InChI: InChI=1S/C20H32N2O3S2/c1-24-19-9-16(10-20(11-19)25-2)12-21-4-5-22(13-17(21)3-6-23)18-14-26-7-8-27-15-18/h9-11,17-18,23H,3-8,12-15H2,1-2H3
• InChIKey: AUHLOHVEMCVZKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(1,4-dithiepan-6-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): -1.0034523
• LogD (pH = 7.4): 0.7558304
• Log P: 1.829654
• 摩尔折射率: 116.7645 cm^3
• 极化性: 45.797543 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: 3.07
• LOG S: -2.07
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5