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

• ChemBase编号: 682426
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)NCCc1nc[nH]c1)c2)CCN1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)CN(C2=O)CCN1CCCCC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C21H27N5O2/c27-20(23-7-6-18-13-22-15-24-18)16-4-5-19-17(12-16)14-26(21(19)28)11-10-25-8-2-1-3-9-25/h4-5,12-13,15H,1-3,6-11,14H2,(H,22,24)(H,23,27)
• InChIKey: IHUAACTXZSHRRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.06881
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5852916
• LogD (pH = 7.4): -0.07495964
• Log P: 0.8902803
• 摩尔折射率: 109.3652 cm^3
• 极化性: 40.887516 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 0.36
• LOG S: -2.29
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7