1-[2-(4-methoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-3-carboxamide

• ChemBase编号: 375957
• 分子式: C31H31N3O4
• 平均质量: 509.59554
• 单一同位素质量: 509.23145649
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC2c3c(CCC2)cccc3)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C31H31N3O4/c1-38-23-16-14-22(15-17-23)34-30(36)25-11-5-13-27(28(25)31(34)37)33-18-6-9-21(19-33)29(35)32-26-12-4-8-20-7-2-3-10-24(20)26/h2-3,5,7,10-11,13-17,21,26H,4,6,8-9,12,18-19H2,1H3,(H,32,35)
• InChIKey: WEQAPVDGCCWWCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-4-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.929818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8844314
• LogD (pH = 7.4): 4.8844476
• Log P: 4.8844476
• 摩尔折射率: 146.6221 cm^3
• 极化性: 55.427467 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.52
• LOG S: -6.75
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4