2-[4-(1,4-dithiepan-6-yl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 339359
• 分子式: C19H29FN2O2S2
• 平均质量: 400.5741632
• 单一同位素质量: 400.1654484
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(C2CSCCSC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)C1CSCCSC1
• InChI: InChI=1S/C19H29FN2O2S2/c1-24-18-3-2-15(19(20)10-18)11-21-5-6-22(12-16(21)4-7-23)17-13-25-8-9-26-14-17/h2-3,10,16-17,23H,4-9,11-14H2,1H3
• InChIKey: LBYMKUNACGGNQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,4-dithiepan-6-yl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1,4-dithiepan-6-yl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(1,4-dithiepan-6-yl)-1-(2-fluoro-4-methoxybenzyl)-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): -0.6119618
• LogD (pH = 7.4): 1.1581558
• Log P: 2.1300273
• 摩尔折射率: 110.5177 cm^3
• 极化性: 42.938477 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: 3.26
• LOG S: -1.9
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5