1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 396160
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H26N2O3S/c1-23-11-14-5-6-15(22-14)16(20)19-10-4-7-17(21,13-19)12-18-8-2-3-9-18/h5-6,21H,2-4,7-13H2,1H3
• InChIKey: PXLHAJXTKCABBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-{5-[(methylthio)methyl]-2-furoyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.02146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.203805
• LogD (pH = 7.4): -0.72205734
• Log P: 1.0902807
• 摩尔折射率: 93.8009 cm^3
• 极化性: 35.897087 Å^3
• 极化表面积: 56.92 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: 1.26
• LOG S: -2.74
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5