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

• ChemBase编号: 457629
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(nc(on1)CN1C(c2cnccc2)CCCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C25H30N4O/c1-19-9-11-21(12-10-19)25(13-3-4-14-25)24-27-23(30-28-24)18-29-16-5-2-8-22(29)20-7-6-15-26-17-20/h6-7,9-12,15,17,22H,2-5,8,13-14,16,18H2,1H3
• InChIKey: VZIVRPOAPVIJIJ-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-2-yl]pyridine
• IUPAC传统名: 3-[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-2-yl]pyridine
• 别名: 3-[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-2-piperidinyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.590367
• LogD (pH = 7.4): 5.5118804
• Log P: 5.554644
• 摩尔折射率: 130.1689 cm^3
• 极化性: 45.731472 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 4.9
• LOG S: -4.77
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5