[1-(2,5-dimethylfuran-3-carbonyl)-3-(3-phenylpropyl)piperidin-3-yl]methanol

• ChemBase编号: 563143
• 分子式: C22H29NO3
• 平均质量: 355.47056
• 单一同位素质量: 355.21474379
• SMILES: c1(C(=O)N2CC(CO)(CCCc3ccccc3)CCC2)c(oc(c1)C)C
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C22H29NO3/c1-17-14-20(18(2)26-17)21(25)23-13-7-12-22(15-23,16-24)11-6-10-19-8-4-3-5-9-19/h3-5,8-9,14,24H,6-7,10-13,15-16H2,1-2H3
• InChIKey: JMUPSSHQWWPCCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,5-dimethylfuran-3-carbonyl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(2,5-dimethylfuran-3-carbonyl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• 别名: [1-(2,5-dimethyl-3-furoyl)-3-(3-phenylpropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070425
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.590685
• LogD (pH = 7.4): 3.5906851
• Log P: 3.5906851
• 摩尔折射率: 104.427 cm^3
• 极化性: 39.54133 Å^3
• 极化表面积: 53.68 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: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.19
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 6