1-[2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 431039
• 分子式: C30H33N5O5
• 平均质量: 543.61352
• 单一同位素质量: 543.24816918
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCCn2nc(cc2C)C)CC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1COc2c(O1)cccc2)NCCn1nc(cc1C)C
• InChI: InChI=1S/C30H33N5O5/c1-19-16-20(2)35(32-19)15-12-31-28(36)21-10-13-33(14-11-21)24-7-5-6-23-27(24)30(38)34(29(23)37)17-22-18-39-25-8-3-4-9-26(25)40-22/h3-9,16,21-22H,10-15,17-18H2,1-2H3,(H,31,36)
• InChIKey: GFPRKJQTQFZYEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.101965
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4470186
• LogD (pH = 7.4): 2.4500809
• Log P: 2.45012
• 摩尔折射率: 161.1911 cm^3
• 极化性: 56.19735 Å^3
• 极化表面积: 106.0 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: 1
• Log P: 3.6
• LOG S: -7.43
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 7