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

• ChemBase编号: 394578
• 分子式: C31H35N5O3
• 平均质量: 525.6413
• 单一同位素质量: 525.27399001
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCC(CC2)c2ccccc2)CC1)Cc1c(nn(c1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1ccccc1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cn(nc1C)C
• InChI: InChI=1S/C31H35N5O3/c1-21-25(19-33(2)32-21)20-36-30(38)26-9-6-10-27(28(26)31(36)39)34-15-13-24(14-16-34)29(37)35-17-11-23(12-18-35)22-7-4-3-5-8-22/h3-10,19,23-24H,11-18,20H2,1-2H3
• InChIKey: GEZUBSPGVSMOFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-{4-[(4-phenyl-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): 3.2927337
• LogD (pH = 7.4): 3.2935452
• Log P: 3.2935557
• 摩尔折射率: 163.5307 cm^3
• 极化性: 56.63766 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -6.99
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5