N-(oxan-3-yl)-1-oxo-2-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase编号: 518953
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)NC1COCCC1)c2)CCN1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)CN(C2=O)CCN1CCCCC1)NC1CCCOC1
• InChI: InChI=1S/C21H29N3O3/c25-20(22-18-5-4-12-27-15-18)16-6-7-19-17(13-16)14-24(21(19)26)11-10-23-8-2-1-3-9-23/h6-7,13,18H,1-5,8-12,14-15H2,(H,22,25)
• InChIKey: VXYVUKFEZMISCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-3-yl)-1-oxo-2-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC传统名: N-(oxan-3-yl)-1-oxo-2-[2-(piperidin-1-yl)ethyl]-3H-isoindole-5-carboxamide
• 别名: 1-oxo-2-(2-piperidin-1-ylethyl)-N-(tetrahydro-2H-pyran-3-yl)isoindoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2560625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3018689
• LogD (pH = 7.4): 0.47140417
• Log P: 1.3843815
• 摩尔折射率: 105.8753 cm^3
• 极化性: 39.96943 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.7
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5