N-benzyl-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 699623
• 分子式: C33H33N5O4
• 平均质量: 563.64622
• 单一同位素质量: 563.25325456
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2ccccc2)CCc2ccccc2)CCC1)Cc1nonc1C
• Canonical SMILES: O=C(N(Cc1ccccc1)CCc1ccccc1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nonc1C
• InChI: InChI=1S/C33H33N5O4/c1-23-28(35-42-34-23)22-38-32(40)27-15-8-16-29(30(27)33(38)41)36-18-9-14-26(21-36)31(39)37(20-25-12-6-3-7-13-25)19-17-24-10-4-2-5-11-24/h2-8,10-13,15-16,26H,9,14,17-22H2,1H3
• InChIKey: IFDQMGSBMQXQCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl}-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-benzyl-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1583
• LogD (pH = 7.4): 4.158338
• Log P: 4.1583385
• 摩尔折射率: 161.5163 cm^3
• 极化性: 59.82767 Å^3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.87
• LOG S: -6.4
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 9