1-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 754060
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(C2CCN(Cc3oc(cc3)CO)CC2)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C25H35N3O3/c29-19-24-7-6-23(31-24)18-27-14-11-22(12-15-27)28-16-9-21(10-17-28)25(30)26-13-8-20-4-2-1-3-5-20/h1-7,21-22,29H,8-19H2,(H,26,30)
• InChIKey: BHGAPAGMWUFIJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1'-{[5-(hydroxymethyl)-2-furyl]methyl}-N-(2-phenylethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.723804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7460394
• LogD (pH = 7.4): -0.74151427
• Log P: 1.6573251
• 摩尔折射率: 123.6045 cm^3
• 极化性: 47.825645 Å^3
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -3.35
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 8