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

• ChemBase编号: 848896
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NC2CCCCC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)NC1CCCCC1
• InChI: InChI=1S/C26H30N4O3/c31-24(28-20-7-2-1-3-8-20)19-11-14-29(15-12-19)22-10-4-9-21-23(22)26(33)30(25(21)32)17-18-6-5-13-27-16-18/h4-6,9-10,13,16,19-20H,1-3,7-8,11-12,14-15,17H2,(H,28,31)
• InChIKey: GEMNPCBYRVPTEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.201466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7491806
• LogD (pH = 7.4): 2.820055
• Log P: 2.8210583
• 摩尔折射率: 127.2108 cm^3
• 极化性: 47.661316 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: 3.08
• LOG S: -5.98
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5