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

• ChemBase编号: 451135
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(nc(on1)CN1CC(OCCC)CCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CCCOC1CCCN(C1)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H33N3O2/c1-3-15-27-20-7-6-14-26(16-20)17-21-24-22(25-28-21)23(12-4-5-13-23)19-10-8-18(2)9-11-19/h8-11,20H,3-7,12-17H2,1-2H3
• InChIKey: GRKGKRSLNPKADM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.209657
• LogD (pH = 7.4): 5.298641
• Log P: 5.366258
• 摩尔折射率: 123.4283 cm^3
• 极化性: 43.25008 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.83
• LOG S: -4.71
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5