1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one

• ChemBase编号: 624733
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: N1(C(=O)CCc2oc(cc2)c2ccc(cc2)C)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)CCc1ccc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C20H25NO4/c1-15-3-5-16(6-4-15)18-9-7-17(25-18)8-10-19(23)21-12-2-11-20(24,13-21)14-22/h3-7,9,22,24H,2,8,10-14H2,1H3
• InChIKey: QOJWVECABZQGKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
• 别名: 3-(hydroxymethyl)-1-{3-[5-(4-methylphenyl)-2-furyl]propanoyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559802
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6900884
• LogD (pH = 7.4): 1.6900883
• Log P: 1.6900886
• 摩尔折射率: 95.8674 cm^3
• 极化性: 38.195408 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.26
• LOG S: -3.63
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5