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

• ChemBase编号: 334358
• 分子式: C27H28ClN5O3
• 平均质量: 505.99592
• 单一同位素质量: 505.18806746
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2ccc(Cl)cc2)CCC1)Cc1c(n(nc1)C)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cnn(c1C)C)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C27H28ClN5O3/c1-17-20(14-30-31(17)2)16-33-26(35)22-6-3-7-23(24(22)27(33)36)32-12-4-5-19(15-32)25(34)29-13-18-8-10-21(28)11-9-18/h3,6-11,14,19H,4-5,12-13,15-16H2,1-2H3,(H,29,34)
• InChIKey: XNUXINYAFIUEPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.450145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3510315
• LogD (pH = 7.4): 3.3513033
• Log P: 3.351307
• 摩尔折射率: 151.67 cm^3
• 极化性: 51.897446 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -7.08
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6