4-(hydroxymethyl)-1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperidin-4-ol

• ChemBase编号: 674690
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: c1(C(=O)N2CCC(CC2)(O)CO)oc(cc1)c1cc(OC)ccc1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1ccc(o1)c1cccc(c1)OC
• InChI: InChI=1S/C18H21NO5/c1-23-14-4-2-3-13(11-14)15-5-6-16(24-15)17(21)19-9-7-18(22,12-20)8-10-19/h2-6,11,20,22H,7-10,12H2,1H3
• InChIKey: AFLFIZLQFDHFFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[5-(3-methoxyphenyl)-2-furoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2927664
• LogD (pH = 7.4): 0.29276624
• Log P: 0.2927664
• 摩尔折射率: 88.7038 cm^3
• 极化性: 35.071552 Å^3
• 极化表面积: 83.14 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: 1.03
• LOG S: -2.5
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4