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

• ChemBase编号: 335983
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c1(nc(on1)CN1CC(C(=O)c2cnccc2)CCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C26H30N4O2/c1-19-8-10-22(11-9-19)26(12-2-3-13-26)25-28-23(32-29-25)18-30-15-5-7-21(17-30)24(31)20-6-4-14-27-16-20/h4,6,8-11,14,16,21H,2-3,5,7,12-13,15,17-18H2,1H3
• InChIKey: LRBKAEKMEWQQDD-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)piperidine-3-carbonyl]pyridine
• IUPAC传统名: 3-[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carbonyl]pyridine
• 别名: [1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-3-piperidinyl](3-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.946621
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0761704
• LogD (pH = 7.4): 4.7849455
• Log P: 4.808177
• 摩尔折射率: 135.7891 cm^3
• 极化性: 47.624477 Å^3
• 极化表面积: 72.12 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: 4.5
• LOG S: -4.42
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6