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

• ChemBase编号: 445291
• 分子式: C29H29N3O5S
• 平均质量: 531.62266
• 单一同位素质量: 531.18279204
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(C(c2sccc2)C)C)CCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(C(c1cccs1)C)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H29N3O5S/c1-18(25-9-5-13-38-25)30(2)27(33)20-6-4-12-31(16-20)22-8-3-7-21-26(22)29(35)32(28(21)34)15-19-10-11-23-24(14-19)37-17-36-23/h3,5,7-11,13-14,18,20H,4,6,12,15-17H2,1-2H3
• InChIKey: WRVXSXQUHDXNKP-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-methyl-N-[1-(thiophen-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[1-(thiophen-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[1-(2-thienyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2961683
• LogD (pH = 7.4): 4.296206
• Log P: 4.2962065
• 摩尔折射率: 144.7844 cm^3
• 极化性: 54.508762 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: 5.05
• LOG S: -5.15
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6