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

• ChemBase编号: 337710
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(nc(on1)CN1CC(C(=O)N2CCOCC2)CCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H34N4O3/c1-19-6-8-21(9-7-19)25(10-2-3-11-25)24-26-22(32-27-24)18-28-12-4-5-20(17-28)23(30)29-13-15-31-16-14-29/h6-9,20H,2-5,10-18H2,1H3
• InChIKey: MURGBPXGFAVRQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2170534
• LogD (pH = 7.4): 3.6298165
• Log P: 3.7971575
• 摩尔折射率: 134.819 cm^3
• 极化性: 47.42291 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.79
• LOG S: -2.77
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5