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

• ChemBase编号: 581337
• 分子式: C33H32ClN5O3
• 平均质量: 582.09188
• 单一同位素质量: 581.21936759
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• InChI: InChI=1S/C33H32ClN5O3/c1-21(27-19-28(36-35-27)23-7-4-3-5-8-23)37(2)31(40)24-15-17-38(18-16-24)29-10-6-9-26-30(29)33(42)39(32(26)41)20-22-11-13-25(34)14-12-22/h3-14,19,21,24H,15-18,20H2,1-2H3,(H,35,36)
• InChIKey: NHGSIAGXFISZJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.472962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.313136
• LogD (pH = 7.4): 5.313263
• Log P: 5.3133006
• 摩尔折射率: 165.3404 cm^3
• 极化性: 62.95277 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 1
• Log P: 5.81
• LOG S: -9.09
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 7