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

• ChemBase编号: 715105
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(nc(on1)CN1C(c2n(ccn2)C)CCCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCCCC1c1nccn1C
• InChI: InChI=1S/C24H31N5O/c1-18-8-10-19(11-9-18)24(12-4-5-13-24)23-26-21(30-27-23)17-29-15-6-3-7-20(29)22-25-14-16-28(22)2/h8-11,14,16,20H,3-7,12-13,15,17H2,1-2H3
• InChIKey: GFBWRLZBLKQUJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.538247
• LogD (pH = 7.4): 5.129642
• Log P: 5.148459
• 摩尔折射率: 129.5794 cm^3
• 极化性: 45.200554 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.24
• LOG S: -5.21
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5