N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 866175
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H26N2O4/c1-19(2)10-15(22)9-17(25-19)18(23)20-11-14-5-3-7-21(12-14)13-16-6-4-8-24-16/h4,6,8-9,14H,3,5,7,10-13H2,1-2H3,(H,20,23)
• InChIKey: XRLYYOLMDGPIGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-6,6-dimethyl-4-oxo-5H-pyran-2-carboxamide
• 别名: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.92
• LOG S: -2.51
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 95.9667 cm^3
• 极化性: 36.63464 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.636766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9201979
• LogD (pH = 7.4): 0.7814209
• Log P: 1.2487912