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

• ChemBase编号: 695583
• 分子式: C28H37N5O4
• 平均质量: 507.62448
• 单一同位素质量: 507.28455469
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCn2nc(cc2C)C)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C)NCCn1nc(cc1C)C
• InChI: InChI=1S/C28H37N5O4/c1-18-15-19(2)32(30-18)13-11-29-25(34)20-7-6-12-31(17-20)23-9-5-8-22-24(23)27(36)33(26(22)35)21-10-14-37-28(3,4)16-21/h5,8-9,15,20-21H,6-7,10-14,16-17H2,1-4H3,(H,29,34)
• InChIKey: YCIKCFYQWGAAIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.076471
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8867266
• LogD (pH = 7.4): 1.8897066
• Log P: 1.8897448
• 摩尔折射率: 153.853 cm^3
• 极化性: 53.29808 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.3
• LOG S: -7.62
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 6