1-[1,3-dioxo-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 320458
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CC(c2ccccc2)O)C)CC1)Cc1ccncc1
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1)C
• InChI: InChI=1S/C29H30N4O4/c1-31(19-25(34)21-6-3-2-4-7-21)27(35)22-12-16-32(17-13-22)24-9-5-8-23-26(24)29(37)33(28(23)36)18-20-10-14-30-15-11-20/h2-11,14-15,22,25,34H,12-13,16-19H2,1H3
• InChIKey: SSPRDBCSWRKYCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dioxo-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylpiperidine-4-carboxamide
• 别名: 1-[1,3-dioxo-2-(4-pyridinylmethyl)-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): 2.230037
• LogD (pH = 7.4): 2.3379836
• Log P: 2.339602
• 摩尔折射率: 141.6684 cm^3
• 极化性: 53.072838 Å^3
• 极化表面积: 94.05 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: 2.69
• LOG S: -5.39
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 7