1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine

• ChemBase编号: 504117
• 分子式: C24H31N5OS
• 平均质量: 437.60084
• 单一同位素质量: 437.22493164
• SMILES: c1(nc(on1)CN1CCN(Cc2nc(sc2)C)CC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C24H31N5OS/c1-18-5-7-20(8-6-18)24(9-3-4-10-24)23-26-22(30-27-23)16-29-13-11-28(12-14-29)15-21-17-31-19(2)25-21/h5-8,17H,3-4,9-16H2,1-2H3
• InChIKey: OLWSDYPKMKUDEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• 别名: 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.004769
• LogD (pH = 7.4): 4.6892333
• Log P: 4.711019
• 摩尔折射率: 135.6906 cm^3
• 极化性: 47.687386 Å^3
• 极化表面积: 58.29 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: 4.49
• LOG S: -3.58
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6