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-4-carboxamide

• ChemBase编号: 446840
• 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)cccc2N1CCC(C(=O)N(Cc2cscc2)C)CC1)Cc1nonc1C
• Canonical SMILES: O=C(N(Cc1cscc1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nonc1C
• InChI: InChI=1S/C24H25N5O4S/c1-15-19(26-33-25-15)13-29-23(31)18-4-3-5-20(21(18)24(29)32)28-9-6-17(7-10-28)22(30)27(2)12-16-8-11-34-14-16/h3-5,8,11,14,17H,6-7,9-10,12-13H2,1-2H3
• InChIKey: RYEMMSDMRQDDJR-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-4-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-4-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)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7696184
• LogD (pH = 7.4): 1.7697371
• Log P: 1.7697387
• 摩尔折射率: 129.4085 cm^3
• 极化性: 47.1497 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: 2.71
• LOG S: -4.8
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 6