1-[1,3-dioxo-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N,N-dimethylpiperidine-4-carboxamide

• ChemBase编号: 585417
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C)C)CC1)Cc1sccc1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1)N(C)C
• InChI: InChI=1S/C21H23N3O3S/c1-22(2)19(25)14-8-10-23(11-9-14)17-7-3-6-16-18(17)21(27)24(20(16)26)13-15-5-4-12-28-15/h3-7,12,14H,8-11,13H2,1-2H3
• InChIKey: KHDFHGNCZURPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dioxo-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N,N-dimethylpiperidine-4-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N,N-dimethylpiperidine-4-carboxamide
• 别名: 1-[1,3-dioxo-2-(2-thienylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N,N-dimethyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.375897
• LogD (pH = 7.4): 2.3760161
• Log P: 2.3760176
• 摩尔折射率: 110.1401 cm^3
• 极化性: 40.608307 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.97
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4