1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 319382
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCc2cnccc2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CC1)NCc1cccnc1
• InChI: InChI=1S/C23H24N4O3/c28-21(25-14-15-3-2-10-24-13-15)16-8-11-26(12-9-16)19-5-1-4-18-20(19)23(30)27(22(18)29)17-6-7-17/h1-5,10,13,16-17H,6-9,11-12,14H2,(H,25,28)
• InChIKey: MZFJDEOHPUZYIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-cyclopropyl-1,3-dioxoisoindol-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-(3-pyridinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.817631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4146919
• LogD (pH = 7.4): 1.486337
• Log P: 1.4873523
• 摩尔折射率: 113.4078 cm^3
• 极化性: 42.149384 Å^3
• 极化表面积: 82.61 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: 1.57
• LOG S: -4.62
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5