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

• ChemBase编号: 447271
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C(=O)(C(=O)NCC1CN(Cc2occc2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(C(=O)NCC1CCCN(C1)Cc1ccco1)N1CCOCC1
• InChI: InChI=1S/C17H25N3O4/c21-16(17(22)20-6-9-23-10-7-20)18-11-14-3-1-5-19(12-14)13-15-4-2-8-24-15/h2,4,8,14H,1,3,5-7,9-13H2,(H,18,21)
• InChIKey: VSBKGVCADWYYMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.859144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9042923
• LogD (pH = 7.4): -1.13944
• Log P: -0.11142569
• 摩尔折射率: 89.0214 cm^3
• 极化性: 34.36325 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.37
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5