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

• ChemBase编号: 821403
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(nc(on1)CN1C(CO)CCCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H29N3O2/c1-16-7-9-17(10-8-16)21(11-3-4-12-21)20-22-19(26-23-20)14-24-13-5-2-6-18(24)15-25/h7-10,18,25H,2-6,11-15H2,1H3
• InChIKey: KCZYEBADHWSZSL-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)piperidin-2-yl]methanol
• IUPAC传统名: [1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-2-yl]methanol
• 别名: [1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-2-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.111869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1050262
• LogD (pH = 7.4): 4.284146
• Log P: 4.3706255
• 摩尔折射率: 114.0055 cm^3
• 极化性: 39.493805 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -3.89
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5