2-[2-oxo-2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 632571
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C24H27N3O3/c1-16(2)17-9-11-18(12-10-17)25-19-6-5-13-26(14-19)22(28)15-27-23(29)20-7-3-4-8-21(20)24(27)30/h3-4,7-12,16,19,25H,5-6,13-15H2,1-2H3
• InChIKey: FFAPXEHRGMKPBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-2-oxoethyl)isoindole-1,3-dione
• 别名: 2-(2-{3-[(4-isopropylphenyl)amino]-1-piperidinyl}-2-oxoethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 15.141725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9481153
• LogD (pH = 7.4): 3.0195727
• Log P: 3.0205646
• 摩尔折射率: 117.5965 cm^3
• 极化性: 43.68166 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.69
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4