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

• ChemBase编号: 818986
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(nc(on1)CN1CCC(Oc2cnccc2)CC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C25H30N4O2/c1-19-6-8-20(9-7-19)25(12-2-3-13-25)24-27-23(31-28-24)18-29-15-10-21(11-16-29)30-22-5-4-14-26-17-22/h4-9,14,17,21H,2-3,10-13,15-16,18H2,1H3
• InChIKey: BOYHFQSWYPBSPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6556046
• LogD (pH = 7.4): 4.5670896
• Log P: 4.604719
• 摩尔折射率: 131.7283 cm^3
• 极化性: 46.407 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.62
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6