N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 321633
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: [nH]1c(C(=O)NCCC2CN(Cc3occc3)CCC2)cccc1=O
• Canonical SMILES: O=C(c1cccc(=O)[nH]1)NCCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H23N3O3/c22-17-7-1-6-16(20-17)18(23)19-9-8-14-4-2-10-21(12-14)13-15-5-3-11-24-15/h1,3,5-7,11,14H,2,4,8-10,12-13H2,(H,19,23)(H,20,22)
• InChIKey: VLMZKPJLGXVJGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-{2-[1-(2-furylmethyl)piperidin-3-yl]ethyl}-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.635902
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2727225
• LogD (pH = 7.4): -0.58103967
• Log P: 0.5003017
• 摩尔折射率: 93.9431 cm^3
• 极化性: 34.987114 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.96
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 6