1-{1,3-dioxo-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 742757
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2ccc(cc2)C)CCC1)CCn1nccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCn1cccn1)NCc1ccc(cc1)C
• InChI: InChI=1S/C27H29N5O3/c1-19-8-10-20(11-9-19)17-28-25(33)21-5-3-13-30(18-21)23-7-2-6-22-24(23)27(35)32(26(22)34)16-15-31-14-4-12-29-31/h2,4,6-12,14,21H,3,5,13,15-18H2,1H3,(H,28,33)
• InChIKey: VVGCHLJUNKVJQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,3-dioxo-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-{1,3-dioxo-2-[2-(pyrazol-1-yl)ethyl]isoindol-4-yl}-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
• 别名: 1-{1,3-dioxo-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-(4-methylbenzyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.183665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1381986
• LogD (pH = 7.4): 3.138368
• Log P: 3.13837
• 摩尔折射率: 146.2331 cm^3
• 极化性: 50.0905 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -6.52
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7