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

• ChemBase编号: 608043
• 分子式: C30H29N3O5
• 平均质量: 511.56836
• 单一同位素质量: 511.21072104
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCc2ccccc2)C)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1ccc2c(c1)OCO2)N(CCc1ccccc1)C
• InChI: InChI=1S/C30H29N3O5/c1-31(16-14-20-7-3-2-4-8-20)28(34)21-9-6-15-32(18-21)24-11-5-10-23-27(24)30(36)33(29(23)35)22-12-13-25-26(17-22)38-19-37-25/h2-5,7-8,10-13,17,21H,6,9,14-16,18-19H2,1H3
• InChIKey: BWZCRHDSIYOBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2H-1,3-benzodioxol-5-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-(2H-1,3-benzodioxol-5-yl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1-[2-(1,3-benzodioxol-5-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1888804
• LogD (pH = 7.4): 4.1888967
• Log P: 4.1888967
• 摩尔折射率: 143.3957 cm^3
• 极化性: 54.35005 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: 4.69
• LOG S: -5.21
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6