ethyl 1-(1-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 724465
• 分子式: C28H35N5O5
• 平均质量: 521.608
• 单一同位素质量: 521.26381925
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCC(C(=O)OCC)CC2)CC1)Cc1c(nn(c1)C)C
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cn(nc1C)C
• InChI: InChI=1S/C28H35N5O5/c1-4-38-28(37)20-10-14-32(15-11-20)25(34)19-8-12-31(13-9-19)23-7-5-6-22-24(23)27(36)33(26(22)35)17-21-16-30(3)29-18(21)2/h5-7,16,19-20H,4,8-15,17H2,1-3H3
• InChIKey: LTXSOWLSFJTDTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1-{2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl}piperidine-4-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(1-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-4-piperidinyl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.597357
• LogD (pH = 7.4): 1.5981687
• Log P: 1.5981791
• 摩尔折射率: 154.6447 cm^3
• 极化性: 53.40123 Å^3
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.28
• LOG S: -6.65
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 5