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

• ChemBase编号: 346225
• 分子式: C24H25N5O4S
• 平均质量: 479.5514
• 单一同位素质量: 479.16272531
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2cscc2)C)CCC1)Cc1nonc1C
• Canonical SMILES: O=C(N(Cc1cscc1)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nonc1C
• InChI: InChI=1S/C24H25N5O4S/c1-15-19(26-33-25-15)13-29-23(31)18-6-3-7-20(21(18)24(29)32)28-9-4-5-17(12-28)22(30)27(2)11-16-8-10-34-14-16/h3,6-8,10,14,17H,4-5,9,11-13H2,1-2H3
• InChIKey: LCUBMAVHHUBJPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9256079
• LogD (pH = 7.4): 1.9256456
• Log P: 1.9256461
• 摩尔折射率: 129.2545 cm^3
• 极化性: 47.149673 Å^3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.39
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 6