2-methyl-1,3-dioxo-N-[1-(2-phenylethyl)piperidin-3-yl]-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase编号: 548996
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: N1(C(=O)c2c(C1=O)ccc(C(=O)NC1CN(CCc3ccccc3)CCC1)c2)C
• Canonical SMILES: CN1C(=O)c2c(C1=O)cc(cc2)C(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-25-22(28)19-10-9-17(14-20(19)23(25)29)21(27)24-18-8-5-12-26(15-18)13-11-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,18H,5,8,11-13,15H2,1H3,(H,24,27)
• InChIKey: NGLCHAUZSCOVSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1,3-dioxo-N-[1-(2-phenylethyl)piperidin-3-yl]-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC传统名: 2-methyl-1,3-dioxo-N-[1-(2-phenylethyl)piperidin-3-yl]isoindole-5-carboxamide
• 别名: 2-methyl-1,3-dioxo-N-[1-(2-phenylethyl)-3-piperidinyl]-5-isoindolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.944625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15104489
• LogD (pH = 7.4): 1.6230885
• Log P: 2.4887588
• 摩尔折射率: 112.7845 cm^3
• 极化性: 42.00981 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: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.68
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5