1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-benzyl-N-methylpiperidine-4-carboxamide

• ChemBase编号: 369962
• 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)cccc2N1CCC(C(=O)N(Cc2ccccc2)C)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H29N3O5/c1-31(17-20-6-3-2-4-7-20)28(34)22-12-14-32(15-13-22)24-9-5-8-23-27(24)30(36)33(29(23)35)18-21-10-11-25-26(16-21)38-19-37-25/h2-11,16,22H,12-15,17-19H2,1H3
• InChIKey: KQWSKYAPNVEJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-benzyl-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-benzyl-N-methylpiperidine-4-carboxamide
• 别名: 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-benzyl-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8107219
• LogD (pH = 7.4): 3.8108413
• Log P: 3.8108428
• 摩尔折射率: 143.6297 cm^3
• 极化性: 53.980934 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: 4.15
• LOG S: -5.66
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6