N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 585049
• 分子式: C23H25N3OS2
• 平均质量: 423.5941
• 单一同位素质量: 423.14390444
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)c1csc(n1)c1cccs1
• InChI: InChI=1S/C23H25N3OS2/c1-25(23(27)20-15-29-22(24-20)21-9-5-11-28-21)18-8-4-10-26(14-18)19-12-16-6-2-3-7-17(16)13-19/h2-3,5-7,9,11,15,18-19H,4,8,10,12-14H2,1H3
• InChIKey: MHWPPPHYFRRGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8144952
• LogD (pH = 7.4): 3.5601983
• Log P: 4.7147985
• 摩尔折射率: 129.3354 cm^3
• 极化性: 45.981094 Å^3
• 极化表面积: 36.44 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: 4.29
• LOG S: -5.39
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4