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

• ChemBase编号: 603475
• 分子式: C30H37N3O4
• 平均质量: 503.63248
• 单一同位素质量: 503.27840668
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCc2ccccc2)C)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C)N(CCc1ccccc1)C
• InChI: InChI=1S/C30H37N3O4/c1-30(2)19-23(15-18-37-30)33-28(35)24-12-7-13-25(26(24)29(33)36)32-16-8-11-22(20-32)27(34)31(3)17-14-21-9-5-4-6-10-21/h4-7,9-10,12-13,22-23H,8,11,14-20H2,1-3H3
• InChIKey: DTEZOJAHNGQBOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.566004
• LogD (pH = 7.4): 3.5660422
• Log P: 3.5660427
• 摩尔折射率: 145.3837 cm^3
• 极化性: 54.773144 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.72
• LOG S: -6.55
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6