N-cyclohexyl-1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-3-carboxamide

• ChemBase编号: 460559
• 分子式: C28H37N5O3
• 平均质量: 491.62508
• 单一同位素质量: 491.28964007
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(C2CCCCC2)C)CCC1)CCn1nc(cc1C)C
• Canonical SMILES: O=C(N(C1CCCCC1)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C28H37N5O3/c1-19-17-20(2)33(29-19)16-15-32-27(35)23-12-7-13-24(25(23)28(32)36)31-14-8-9-21(18-31)26(34)30(3)22-10-5-4-6-11-22/h7,12-13,17,21-22H,4-6,8-11,14-16,18H2,1-3H3
• InChIKey: VOGIIVUAYSBOHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2513356
• LogD (pH = 7.4): 3.2543154
• Log P: 3.2543535
• 摩尔折射率: 152.2314 cm^3
• 极化性: 52.585083 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.54
• LOG S: -6.45
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6