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

• ChemBase编号: 605718
• 分子式: C24H28ClN5O
• 平均质量: 437.96502
• 单一同位素质量: 437.19823822
• SMILES: c1(nc(on1)CN1CCN(c2ncc(cc2)Cl)CC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C24H28ClN5O/c1-18-4-6-19(7-5-18)24(10-2-3-11-24)23-27-22(31-28-23)17-29-12-14-30(15-13-29)21-9-8-20(25)16-26-21/h4-9,16H,2-3,10-15,17H2,1H3
• InChIKey: NAEAFOPEBMXZGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• 别名: 1-(5-chloro-2-pyridinyl)-4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.6125927
• LogD (pH = 7.4): 5.9796095
• Log P: 5.9869494
• 摩尔折射率: 135.411 cm^3
• 极化性: 46.900414 Å^3
• 极化表面积: 58.29 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: 4.63
• LOG S: -5.96
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5