3-[(dimethylamino)methyl]-1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-3-ol

• ChemBase编号: 329096
• 分子式: C14H22N2O4
• 平均质量: 282.33548
• 单一同位素质量: 282.15795719
• SMILES: c1(C(=O)N2CC(CN(C)C)(O)CCC2)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C14H22N2O4/c1-15(2)9-14(19)6-3-7-16(10-14)13(18)12-5-4-11(8-17)20-12/h4-5,17,19H,3,6-10H2,1-2H3
• InChIKey: OKGZBAPKXXYYED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[5-(hydroxymethyl)-2-furoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.489997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.995023
• LogD (pH = 7.4): -2.3980381
• Log P: -0.797988
• 摩尔折射率: 75.4263 cm^3
• 极化性: 28.697151 Å^3
• 极化表面积: 77.15 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: 5
• 质子供体: 2
• Log P: -1.26
• LOG S: -1.49
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4