1-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(2-hydroxy-2-phenylethyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 439623
• 分子式: C29H33N5O4
• 平均质量: 515.60342
• 单一同位素质量: 515.25325456
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CC(c2ccccc2)O)C)CC1)Cc1c(nn(c1)C)C
• Canonical SMILES: O=C(N(CC(c1ccccc1)O)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cn(nc1C)C
• InChI: InChI=1S/C29H33N5O4/c1-19-22(16-32(3)30-19)17-34-28(37)23-10-7-11-24(26(23)29(34)38)33-14-12-21(13-15-33)27(36)31(2)18-25(35)20-8-5-4-6-9-20/h4-11,16,21,25,35H,12-15,17-18H2,1-3H3
• InChIKey: DTGCCZMVFYESJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0931635
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.115683
• LogD (pH = 7.4): 2.1164942
• Log P: 2.1165047
• 摩尔折射率: 157.3202 cm^3
• 极化性: 54.316032 Å^3
• 极化表面积: 98.98 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: 2.47
• LOG S: -6.55
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 7