1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[3-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 525280
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: N1(C(=O)Cc2cc(SC)ccc2)CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: CSc1cccc(c1)CC(=O)N1CCC(CC1)N1CCC(CC1)O
• InChI: InChI=1S/C19H28N2O2S/c1-24-18-4-2-3-15(13-18)14-19(23)21-9-5-16(6-10-21)20-11-7-17(22)8-12-20/h2-4,13,16-17,22H,5-12,14H2,1H3
• InChIKey: LEDASCFNLPDVGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[3-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[3-(methylsulfanyl)phenyl]ethanone
• 别名: 1'-{[3-(methylthio)phenyl]acetyl}-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0095325
• LogD (pH = 7.4): -0.44957864
• Log P: 1.2244865
• 摩尔折射率: 100.9155 cm^3
• 极化性: 39.20512 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.18
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4