N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 697887
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(c2c(CNC(=O)c3oc(cc3)COC)cccn2)CC(O)CCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1cccnc1N1CCCC(C1)O
• InChI: InChI=1S/C18H23N3O4/c1-24-12-15-6-7-16(25-15)18(23)20-10-13-4-2-8-19-17(13)21-9-3-5-14(22)11-21/h2,4,6-8,14,22H,3,5,9-12H2,1H3,(H,20,23)
• InChIKey: QWSACBMSPXYZHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.764234
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20856793
• LogD (pH = 7.4): 0.86533344
• Log P: 0.88835126
• 摩尔折射率: 94.5699 cm^3
• 极化性: 35.22588 Å^3
• 极化表面积: 87.83 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: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -4.04
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 5