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

• ChemBase编号: 846870
• 分子式: C29H39N5O4
• 平均质量: 521.65106
• 单一同位素质量: 521.30020475
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCCn2nc(cc2C)C)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C29H39N5O4/c1-19-16-20(2)33(31-19)14-7-12-30-26(35)21-8-6-13-32(18-21)24-10-5-9-23-25(24)28(37)34(27(23)36)22-11-15-38-29(3,4)17-22/h5,9-10,16,21-22H,6-8,11-15,17-18H2,1-4H3,(H,30,35)
• InChIKey: ULTSUGMQKAHROI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-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-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-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: 15.186261
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9466064
• LogD (pH = 7.4): 1.9496653
• Log P: 1.9497045
• 摩尔折射率: 158.7184 cm^3
• 极化性: 55.134052 Å^3
• 极化表面积: 96.77 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: 6
• 质子供体: 1
• Log P: 3.48
• LOG S: -8.03
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 7