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

• ChemBase编号: 379805
• 分子式: C29H30N4O3
• 平均质量: 482.5735
• 单一同位素质量: 482.23179084
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ccccc2)CC)CC1)Cc1cnccc1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C29H30N4O3/c1-2-31(19-21-8-4-3-5-9-21)27(34)23-13-16-32(17-14-23)25-12-6-11-24-26(25)29(36)33(28(24)35)20-22-10-7-15-30-18-22/h3-12,15,18,23H,2,13-14,16-17,19-20H2,1H3
• InChIKey: KXYNEJQJNDVOLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.254867
• LogD (pH = 7.4): 3.3257418
• Log P: 3.3267448
• 摩尔折射率: 140.4545 cm^3
• 极化性: 52.44645 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.36
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6