2-[4-(1,4-dithiepan-6-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 714841
• 分子式: C21H34N2O2S2
• 平均质量: 410.63686
• 单一同位素质量: 410.20617034
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(C2CSCCSC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)C1CSCCSC1
• InChI: InChI=1S/C21H34N2O2S2/c1-16-17(2)21(25-3)5-4-18(16)12-22-7-8-23(13-19(22)6-9-24)20-14-26-10-11-27-15-20/h4-5,19-20,24H,6-15H2,1-3H3
• InChIKey: JNJLZAUXPSWJCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,4-dithiepan-6-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1,4-dithiepan-6-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(1,4-dithiepan-6-yl)-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08194928
• LogD (pH = 7.4): 1.8203644
• Log P: 3.014168
• 摩尔折射率: 120.3837 cm^3
• 极化性: 46.814625 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -2.56
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5