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

• ChemBase编号: 335572
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(nc(on1)CN1C(c2ncccc2)CCCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C25H30N4O/c1-19-10-12-20(13-11-19)25(14-4-5-15-25)24-27-23(30-28-24)18-29-17-7-3-9-22(29)21-8-2-6-16-26-21/h2,6,8,10-13,16,22H,3-5,7,9,14-15,17-18H2,1H3
• InChIKey: MARPKYFDRPVYMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.43311
• LogD (pH = 7.4): 5.8197236
• Log P: 5.827756
• 摩尔折射率: 129.7218 cm^3
• 极化性: 45.732403 Å^3
• 极化表面积: 55.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 4.9
• LOG S: -5.4
• 极化表面积: 55.05 Å^2