3-(1-methyl-1H-imidazole-2-carbonyl)-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine

• ChemBase编号: 859086
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(nc(on1)CN1CC(C(=O)c2n(ccn2)C)CCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C25H31N5O2/c1-18-7-9-20(10-8-18)25(11-3-4-12-25)24-27-21(32-28-24)17-30-14-5-6-19(16-30)22(31)23-26-13-15-29(23)2/h7-10,13,15,19H,3-6,11-12,14,16-17H2,1-2H3
• InChIKey: IJSKHOACLOMROS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• 别名: (1-methyl-1H-imidazol-2-yl)[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.7925005
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.762703
• LogD (pH = 7.4): 4.4915314
• Log P: 4.515993
• 摩尔折射率: 135.2747 cm^3
• 极化性: 47.111633 Å^3
• 极化表面积: 77.05 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: 7
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.62
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6