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

• ChemBase编号: 586236
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(cc(o1)C)C)C(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1oc(cc1C)C
• InChI: InChI=1S/C18H23N3O3/c1-12-9-13(2)24-16(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: JPVPSAPUCBKNHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.558526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1257728
• LogD (pH = 7.4): 1.7825384
• Log P: 1.8055562
• 摩尔折射率: 93.3162 cm^3
• 极化性: 34.359444 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: -4.8
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4