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

• ChemBase编号: 686828
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)NC(COC)C)c2)CCN1CCCCC1
• Canonical SMILES: COCC(NC(=O)c1ccc2c(c1)CN(C2=O)CCN1CCCCC1)C
• InChI: InChI=1S/C20H29N3O3/c1-15(14-26-2)21-19(24)16-6-7-18-17(12-16)13-23(20(18)25)11-10-22-8-4-3-5-9-22/h6-7,12,15H,3-5,8-11,13-14H2,1-2H3,(H,21,24)
• InChIKey: OGYVCALOZCRXLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.258938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3508693
• LogD (pH = 7.4): 0.42240342
• Log P: 1.3353921
• 摩尔折射率: 103.0829 cm^3
• 极化性: 38.854668 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.08
• LOG S: -2.74
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7