2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 530477
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCCCC2)CCC1)Cc1c(n(nc1)C)C
• Canonical SMILES: O=C(N1CCCCC1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cnn(c1C)C
• InChI: InChI=1S/C25H31N5O3/c1-17-19(14-26-27(17)2)16-30-24(32)20-9-6-10-21(22(20)25(30)33)29-13-7-8-18(15-29)23(31)28-11-4-3-5-12-28/h6,9-10,14,18H,3-5,7-8,11-13,15-16H2,1-2H3
• InChIKey: ODYYUPSJKXKORF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(1-piperidinylcarbonyl)-1-piperidinyl]-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): 2.0965555
• LogD (pH = 7.4): 2.0968277
• Log P: 2.0968313
• 摩尔折射率: 139.2913 cm^3
• 极化性: 47.071285 Å^3
• 极化表面积: 78.75 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: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.73
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4