N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N,2-dimethyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase编号: 613395
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: N1(C(=O)c2c(C1=O)ccc(C(=O)N(C1CN(C3Cc4c(C3)cccc4)CCC1)C)c2)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)C(=O)N(C2=O)C)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H27N3O3/c1-26(23(29)18-9-10-21-22(14-18)25(31)27(2)24(21)30)19-8-5-11-28(15-19)20-12-16-6-3-4-7-17(16)13-20/h3-4,6-7,9-10,14,19-20H,5,8,11-13,15H2,1-2H3
• InChIKey: RTJQTPOLLIZDSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N,2-dimethyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N,2-dimethyl-1,3-dioxoisoindole-5-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N,2-dimethyl-1,3-dioxo-5-isoindolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19657628
• LogD (pH = 7.4): 1.5155594
• Log P: 2.8120904
• 摩尔折射率: 120.661 cm^3
• 极化性: 44.88454 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.35
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3