1-(1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-4-yl)piperidin-4-ol

• ChemBase编号: 353999
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: N1(c2ncc(cc2)CSC)CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: CSCc1ccc(nc1)N1CCC(CC1)N1CCC(CC1)O
• InChI: InChI=1S/C17H27N3OS/c1-22-13-14-2-3-17(18-12-14)20-8-4-15(5-9-20)19-10-6-16(21)7-11-19/h2-3,12,15-16,21H,4-11,13H2,1H3
• InChIKey: HCWMCWARZYCUMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-4-yl)piperidin-4-ol
• 别名: 1'-{5-[(methylthio)methyl]-2-pyridinyl}-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.086211
• LogD (pH = 7.4): -0.07209359
• Log P: 1.6739694
• 摩尔折射率: 95.3141 cm^3
• 极化性: 36.41479 Å^3
• 极化表面积: 39.6 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: 0.94
• LOG S: -1.34
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4