1-(2,5-dimethylfuran-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 499262
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)CCC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCCC(C1)(O)CN1CCCC1)C
• InChI: InChI=1S/C17H26N2O3/c1-13-10-15(14(2)22-13)16(20)19-9-5-6-17(21,12-19)11-18-7-3-4-8-18/h10,21H,3-9,11-12H2,1-2H3
• InChIKey: QMTYCEYBJKWFOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylfuran-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-(2,5-dimethylfuran-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(2,5-dimethyl-3-furoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3800902
• LogD (pH = 7.4): -0.9317106
• Log P: 0.9342796
• 摩尔折射率: 86.6958 cm^3
• 极化性: 32.681953 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.86
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3