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

• ChemBase编号: 319660
• 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)NCC1COCC1)c2)CCN1CCCCC1
• Canonical SMILES: O=C1N(CCN2CCCCC2)Cc2c1ccc(c2)C(=O)NCC1COCC1
• InChI: InChI=1S/C21H29N3O3/c25-20(22-13-16-6-11-27-15-16)17-4-5-19-18(12-17)14-24(21(19)26)10-9-23-7-2-1-3-8-23/h4-5,12,16H,1-3,6-11,13-15H2,(H,22,25)
• InChIKey: DMMWOHJHPBXJNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.203102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7019125
• LogD (pH = 7.4): 0.07135234
• Log P: 0.98456746
• 摩尔折射率: 106.2143 cm^3
• 极化性: 39.969475 Å^3
• 极化表面积: 61.88 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: 0.72
• LOG S: -2.52
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6