1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 437578
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CC)CC)CCC1)CC1OCCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1)CC
• InChI: InChI=1S/C23H31N3O4/c1-3-24(4-2)21(27)16-8-6-12-25(14-16)19-11-5-10-18-20(19)23(29)26(22(18)28)15-17-9-7-13-30-17/h5,10-11,16-17H,3-4,6-9,12-15H2,1-2H3
• InChIKey: AGRDMCUCZURVGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-4-yl]-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-[1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.0267751
• Log P: 2.0267756
• 摩尔折射率: 116.2355 cm^3
• 极化性: 43.367496 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0267365

Provided by Chembridge

• Log P: 3.34
• LOG S: -3.98
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0