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

• ChemBase编号: 791574
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)NCc2c(N3CC(O)CCC3)nccc2)c(occ1)C
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1ccoc1C
• InChI: InChI=1S/C17H21N3O3/c1-12-15(6-9-23-12)17(22)19-10-13-4-2-7-18-16(13)20-8-3-5-14(21)11-20/h2,4,6-7,9,14,21H,3,5,8,10-11H2,1H3,(H,19,22)
• InChIKey: AKGHSSDQYWCTAX-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-methylfuran-3-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-methylfuran-3-carboxamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.280783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6923454
• LogD (pH = 7.4): 1.3491155
• Log P: 1.3721336
• 摩尔折射率: 88.3975 cm^3
• 极化性: 32.597874 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: 1.12
• LOG S: -3.87
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4