2-methyl-4-({4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazin-1-yl}methyl)phenol

• ChemBase编号: 825433
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1C)c1cnc(N2CCN(Cc3cc(c(cc3)O)C)CC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCN(CC1)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C20H23N5O2/c1-14-11-16(3-5-18(14)26)13-24-7-9-25(10-8-24)19-6-4-17(12-21-19)20-22-15(2)23-27-20/h3-6,11-12,26H,7-10,13H2,1-2H3
• InChIKey: VVVCOMITWFFIDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-({4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazin-1-yl}methyl)phenol
• IUPAC传统名: 2-methyl-4-({4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazin-1-yl}methyl)phenol
• 别名: 2-methyl-4-({4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.851366
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8228494
• LogD (pH = 7.4): 3.423211
• Log P: 3.7255304
• 摩尔折射率: 116.6701 cm^3
• 极化性: 39.685448 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.0
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4