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

• ChemBase编号: 506991
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCC=C)CC1)Cc1cnccc1
• Canonical SMILES: C=CCNC(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C23H24N4O3/c1-2-10-25-21(28)17-8-12-26(13-9-17)19-7-3-6-18-20(19)23(30)27(22(18)29)15-16-5-4-11-24-14-16/h2-7,11,14,17H,1,8-10,12-13,15H2,(H,25,28)
• InChIKey: BFCUSQDNZAXCMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0544815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.68116
• LogD (pH = 7.4): 1.7520344
• Log P: 1.7530376
• 摩尔折射率: 115.3593 cm^3
• 极化性: 42.626354 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.85
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6