1-{1-[2-(furan-2-yl)-2-oxoacetyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 784384
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: C(=O)(C(=O)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)c1occc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C20H29N3O5/c1-27-13-8-21-19(25)15-4-2-9-23(14-15)16-6-10-22(11-7-16)20(26)18(24)17-5-3-12-28-17/h3,5,12,15-16H,2,4,6-11,13-14H2,1H3,(H,21,25)
• InChIKey: OBKLWVVSKWYVRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(furan-2-yl)-2-oxoacetyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[2-(furan-2-yl)-2-oxoacetyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-[2-furyl(oxo)acetyl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.690555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3082418
• LogD (pH = 7.4): -1.6555349
• Log P: -0.18327418
• 摩尔折射率: 103.7036 cm^3
• 极化性: 39.96176 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.82
• LOG S: -2.66
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 7