5-(morpholine-4-carbonyl)-2-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 831609
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)N1CCOCC1)c2)CCN1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)CN(C2=O)CCN1CCCCC1)N1CCOCC1
• InChI: InChI=1S/C20H27N3O3/c24-19(22-10-12-26-13-11-22)16-4-5-18-17(14-16)15-23(20(18)25)9-8-21-6-2-1-3-7-21/h4-5,14H,1-3,6-13,15H2
• InChIKey: LWTNXCUSJVGCLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholine-4-carbonyl)-2-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 5-(morpholine-4-carbonyl)-2-[2-(piperidin-1-yl)ethyl]-3H-isoindol-1-one
• 别名: 5-(morpholin-4-ylcarbonyl)-2-(2-piperidin-1-ylethyl)isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.833482
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7142814
• LogD (pH = 7.4): 0.059027147
• Log P: 0.9709682
• 摩尔折射率: 101.5918 cm^3
• 极化性: 38.131504 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.91
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4