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

• ChemBase编号: 861412
• 分子式: C25H27N5O4S
• 平均质量: 493.57798
• 单一同位素质量: 493.17837537
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NC(c2sccc2)CC)CC1)Cc1nonc1C
• Canonical SMILES: CCC(c1cccs1)NC(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nonc1C
• InChI: InChI=1S/C25H27N5O4S/c1-3-18(21-8-5-13-35-21)26-23(31)16-9-11-29(12-10-16)20-7-4-6-17-22(20)25(33)30(24(17)32)14-19-15(2)27-34-28-19/h4-8,13,16,18H,3,9-12,14H2,1-2H3,(H,26,31)
• InChIKey: ORPVYBPSKDGCJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.607381
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.617479
• LogD (pH = 7.4): 2.6175976
• Log P: 2.6175995
• 摩尔折射率: 133.2387 cm^3
• 极化性: 48.98141 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.85
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6