N-benzyl-1-[1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(2-hydroxyethyl)piperidine-4-carboxamide

• ChemBase编号: 369263
• 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(Cc2ccccc2)CCO)CC1)Cc1cnccc1
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C29H30N4O4/c34-17-16-32(19-21-6-2-1-3-7-21)27(35)23-11-14-31(15-12-23)25-10-4-9-24-26(25)29(37)33(28(24)36)20-22-8-5-13-30-18-22/h1-10,13,18,23,34H,11-12,14-17,19-20H2
• InChIKey: DVAFTEMGTZCOCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
• IUPAC传统名: N-benzyl-1-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
• 别名: N-benzyl-1-[1,3-dioxo-2-(3-pyridinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(2-hydroxyethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573558
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2079573
• LogD (pH = 7.4): 2.2788317
• Log P: 2.279835
• 摩尔折射率: 141.9982 cm^3
• 极化性: 53.07538 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.08
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 8