3-{1-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 791475
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: C1(=O)NC(CC(=O)N2CCC(CC2)CCC(=O)NCc2cnccc2)c2c1cccc2
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C24H28N4O3/c29-22(26-16-18-4-3-11-25-15-18)8-7-17-9-12-28(13-10-17)23(30)14-21-19-5-1-2-6-20(19)24(31)27-21/h1-6,11,15,17,21H,7-10,12-14,16H2,(H,26,29)(H,27,31)
• InChIKey: IWNKWXBFKKFBGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.213101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7712376
• LogD (pH = 7.4): 0.84276325
• Log P: 0.84377706
• 摩尔折射率: 117.3901 cm^3
• 极化性: 44.915585 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -4.57
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7