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

• ChemBase编号: 600043
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C18H23N3O3/c1-12-9-16(13(2)24-12)18(23)20-10-14-5-3-7-19-17(14)21-8-4-6-15(22)11-21/h3,5,7,9,15,22H,4,6,8,10-11H2,1-2H3,(H,20,23)
• InChIKey: RCWOHPLVRGPEKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.365209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8919067
• LogD (pH = 7.4): 1.5486768
• Log P: 1.571695
• 摩尔折射率: 93.5472 cm^3
• 极化性: 34.358387 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -4.52
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4