N-[(3-chlorophenyl)methyl]-1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-4-carboxamide

• ChemBase编号: 372555
• 分子式: C24H24ClN3O3
• 平均质量: 437.91866
• 单一同位素质量: 437.15061932
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCc2cc(Cl)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CC1)NCc1cccc(c1)Cl
• InChI: InChI=1S/C24H24ClN3O3/c25-17-4-1-3-15(13-17)14-26-22(29)16-9-11-27(12-10-16)20-6-2-5-19-21(20)24(31)28(23(19)30)18-7-8-18/h1-6,13,16,18H,7-12,14H2,(H,26,29)
• InChIKey: UGSVHNFPCLEUAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-1-(2-cyclopropyl-1,3-dioxoisoindol-4-yl)piperidine-4-carboxamide
• 别名: N-(3-chlorobenzyl)-1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.429751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.308948
• LogD (pH = 7.4): 3.3090677
• Log P: 3.3090694
• 摩尔折射率: 120.3695 cm^3
• 极化性: 44.92185 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: 3.78
• LOG S: -6.46
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5