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

• ChemBase编号: 659631
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: c1(nc(on1)CN1C(CCn2cncc2)CCCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCCCC1CCn1cncc1
• InChI: InChI=1S/C25H33N5O/c1-20-7-9-21(10-8-20)25(12-3-4-13-25)24-27-23(31-28-24)18-30-15-5-2-6-22(30)11-16-29-17-14-26-19-29/h7-10,14,17,19,22H,2-6,11-13,15-16,18H2,1H3
• InChIKey: FIXMRPJGBSPFNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• IUPAC传统名: 2-[2-(imidazol-1-yl)ethyl]-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-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): 2.38556
• LogD (pH = 7.4): 4.5779824
• Log P: 4.9801507
• 摩尔折射率: 134.5191 cm^3
• 极化性: 47.04533 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.76
• LOG S: -4.61
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7