1-{2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 476337
• 分子式: C28H31N5O4
• 平均质量: 501.57684
• 单一同位素质量: 501.2376045
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2c(OC)cccc2)CCC1)Cc1c(n(nc1)C)C
• Canonical SMILES: COc1ccccc1CNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cnn(c1C)C
• InChI: InChI=1S/C28H31N5O4/c1-18-21(15-30-31(18)2)17-33-27(35)22-10-6-11-23(25(22)28(33)36)32-13-7-9-20(16-32)26(34)29-14-19-8-4-5-12-24(19)37-3/h4-6,8,10-12,15,20H,7,9,13-14,16-17H2,1-3H3,(H,29,34)
• InChIKey: OAMLIHZBLKCMSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.975217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5893157
• LogD (pH = 7.4): 2.5895875
• Log P: 2.5895908
• 摩尔折射率: 153.3284 cm^3
• 极化性: 52.537617 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: 3.6
• LOG S: -6.3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 6