N-benzyl-3-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase编号: 632616
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: C(=O)(NCc1ccccc1)c1cc(OC2CCN(Cc3oc(cc3)CO)CC2)ccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C25H28N2O4/c28-18-24-10-9-23(31-24)17-27-13-11-21(12-14-27)30-22-8-4-7-20(15-22)25(29)26-16-19-5-2-1-3-6-19/h1-10,15,21,28H,11-14,16-18H2,(H,26,29)
• InChIKey: SHMXVHWUDCCCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-benzyl-3-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]benzamide
• 别名: N-benzyl-3-[(1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 13.668458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37255204
• LogD (pH = 7.4): 2.0850046
• Log P: 2.5785413
• 摩尔折射率: 120.2569 cm^3
• 极化性: 46.027508 Å^3
• 极化表面积: 74.94 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: 3.01
• LOG S: -5.0
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 8