1-[5-(methoxymethyl)furan-2-carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 456267
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H26N2O4/c1-22-11-14-5-6-15(23-14)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: YKTIJBWVLLHYIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.021459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0425596
• LogD (pH = 7.4): -1.5599034
• Log P: 0.25093597
• 摩尔折射率: 87.7185 cm^3
• 极化性: 33.546764 Å^3
• 极化表面积: 66.15 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: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.12
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 5