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

• ChemBase编号: 769862
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: c1(oc(cc1)CO)CN1CCC(Oc2ccc(C(=O)NCc3ccncc3)cc2)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C24H27N3O4/c28-17-23-6-5-22(31-23)16-27-13-9-21(10-14-27)30-20-3-1-19(2-4-20)24(29)26-15-18-7-11-25-12-8-18/h1-8,11-12,21,28H,9-10,13-17H2,(H,26,29)
• InChIKey: RATAGBUZWPRCGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.703298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.97652984
• LogD (pH = 7.4): 0.84993917
• Log P: 1.3608688
• 摩尔折射率: 118.1 cm^3
• 极化性: 45.134125 Å^3
• 极化表面积: 87.83 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: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -4.11
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 8