1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 523464
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2occc2)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C)NCc1ccco1
• InChI: InChI=1S/C26H31N3O5/c1-26(2)14-18(10-13-34-26)29-24(31)20-8-3-9-21(22(20)25(29)32)28-11-4-6-17(16-28)23(30)27-15-19-7-5-12-33-19/h3,5,7-9,12,17-18H,4,6,10-11,13-16H2,1-2H3,(H,27,30)
• InChIKey: SYVGECPPCGIJRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxoisoindol-4-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(2-furylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.200555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1139135
• LogD (pH = 7.4): 2.113951
• Log P: 2.1139522
• 摩尔折射率: 128.1229 cm^3
• 极化性: 47.999966 Å^3
• 极化表面积: 92.09 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: 3.34
• LOG S: -5.99
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 5