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

• ChemBase编号: 320064
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(CC2)C)CCC1)CCn1nc(cc1C)C
• Canonical SMILES: CC1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C27H35N5O3/c1-18-9-12-29(13-10-18)25(33)21-6-5-11-30(17-21)23-8-4-7-22-24(23)27(35)31(26(22)34)14-15-32-20(3)16-19(2)28-32/h4,7-8,16,18,21H,5-6,9-15,17H2,1-3H3
• InChIKey: QWYHKUMNIGMIJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-{3-[(4-methyl-1-piperidinyl)carbonyl]-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): 2.589451
• LogD (pH = 7.4): 2.59243
• Log P: 2.5924683
• 摩尔折射率: 147.9078 cm^3
• 极化性: 50.74769 Å^3
• 极化表面积: 78.75 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: 0
• Log P: 3.9
• LOG S: -6.15
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5