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

• ChemBase编号: 472551
• 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(CCc2ccccc2)C)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N(CCc1ccccc1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C29H30N4O3/c1-31(16-12-21-7-3-2-4-8-21)27(34)23-13-17-32(18-14-23)25-11-5-10-24-26(25)29(36)33(28(24)35)20-22-9-6-15-30-19-22/h2-11,15,19,23H,12-14,16-18,20H2,1H3
• InChIKey: ZIYHORIHDIJUMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1867206
• LogD (pH = 7.4): 3.257595
• Log P: 3.258598
• 摩尔折射率: 140.4609 cm^3
• 极化性: 52.448505 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: 3.42
• LOG S: -5.51
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7