N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2-methoxypyridine-4-carboxamide

• ChemBase编号: 428232
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(NCC1CN(Cc2occc2)CCC1)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H23N3O3/c1-23-17-10-15(6-7-19-17)18(22)20-11-14-4-2-8-21(12-14)13-16-5-3-9-24-16/h3,5-7,9-10,14H,2,4,8,11-13H2,1H3,(H,20,22)
• InChIKey: BTYIJWNLGWADDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2-methoxypyridine-4-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2-methoxypyridine-4-carboxamide
• 别名: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-2-methoxyisonicotinamide

理论计算性质

JChem

• Acid pKa: 13.808467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.149174
• LogD (pH = 7.4): 0.62184197
• Log P: 1.5803593
• 摩尔折射率: 91.8267 cm^3
• 极化性: 34.94219 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 1.34
• LOG S: -2.75
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6