2-[4-(1,4-dithiepan-6-yl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 608234
• 分子式: C19H37N3OS2
• 平均质量: 387.64658
• 单一同位素质量: 387.23780482
• SMILES: N1(C(CN(C2CSCCSC2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)C1CSCCSC1
• InChI: InChI=1S/C19H37N3OS2/c1-16(2)20-6-3-17(4-7-20)22-9-8-21(13-18(22)5-10-23)19-14-24-11-12-25-15-19/h16-19,23H,3-15H2,1-2H3
• InChIKey: AQZKWKJOKNBGCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,4-dithiepan-6-yl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1,4-dithiepan-6-yl)-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl]ethanol
• 别名: 2-[4-(1,4-dithiepan-6-yl)-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.020294
• LogD (pH = 7.4): -1.9848379
• Log P: 1.2207125
• 摩尔折射率: 113.844 cm^3
• 极化性: 44.866726 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.31
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4