1-oxo-2-[2-(piperidin-1-yl)ethyl]-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase编号: 717609
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)NCCn1cnnc1)c2)CCN1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)CN(C2=O)CCN1CCCCC1)NCCn1cnnc1
• InChI: InChI=1S/C20H26N6O2/c27-19(21-6-9-25-14-22-23-15-25)16-4-5-18-17(12-16)13-26(20(18)28)11-10-24-7-2-1-3-8-24/h4-5,12,14-15H,1-3,6-11,13H2,(H,21,27)
• InChIKey: OOERRAJAGKHJQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-oxo-2-[2-(piperidin-1-yl)ethyl]-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC传统名: 1-oxo-2-[2-(piperidin-1-yl)ethyl]-N-[2-(1,2,4-triazol-4-yl)ethyl]-3H-isoindole-5-carboxamide
• 别名: 1-oxo-2-(2-piperidin-1-ylethyl)-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]isoindoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.189976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7744367
• LogD (pH = 7.4): -1.0009017
• Log P: -0.08773219
• 摩尔折射率: 109.7773 cm^3
• 极化性: 40.026684 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.26
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7