[3-(cyclopropylmethyl)-1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl]methanol

• ChemBase编号: 429997
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: c1(C(=O)N2CC(CC3CC3)(CO)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)(CO)CC1CC1
• InChI: InChI=1S/C17H25NO4/c1-21-10-14-5-6-15(22-14)16(20)18-8-2-7-17(11-18,12-19)9-13-3-4-13/h5-6,13,19H,2-4,7-12H2,1H3
• InChIKey: OLEDWLNYATXNFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[5-(methoxymethyl)-2-furoyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.069962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1522619
• LogD (pH = 7.4): 1.1522619
• Log P: 1.152262
• 摩尔折射率: 83.5001 cm^3
• 极化性: 32.017303 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.61
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 6