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

• ChemBase编号: 534004
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: c1(oc(cc1)CO)CN1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H28N2O3/c28-18-24-13-12-23(30-24)17-27-14-4-5-19(16-27)15-26-25(29)22-10-8-21(9-11-22)20-6-2-1-3-7-20/h1-3,6-13,19,28H,4-5,14-18H2,(H,26,29)
• InChIKey: YKWICQKQTJVXJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.698825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5773394
• LogD (pH = 7.4): 2.3504443
• Log P: 3.1611223
• 摩尔折射率: 119.0365 cm^3
• 极化性: 46.725174 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.89
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7