2-(oxolan-2-ylmethyl)-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 771497
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCCCC2)CC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C24H31N3O4/c28-22(26-11-2-1-3-12-26)17-9-13-25(14-10-17)20-8-4-7-19-21(20)24(30)27(23(19)29)16-18-6-5-15-31-18/h4,7-8,17-18H,1-3,5-6,9-16H2
• InChIKey: XDTZMCSHFLIHRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 4-[4-(1-piperidinylcarbonyl)-1-piperidinyl]-2-(tetrahydro-2-furanylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0074959
• LogD (pH = 7.4): 2.0076168
• Log P: 2.0076182
• 摩尔折射率: 119.0343 cm^3
• 极化性: 44.483154 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -4.0
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4