2-hydroxy-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-3-methylbutanamide

• ChemBase编号: 764614
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)C(C(C)C)O)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)C(C(C)C)O
• InChI: InChI=1S/C22H30N4O3/c1-16(2)20(27)22(28)24-15-17-7-6-10-23-21(17)26-13-11-25(12-14-26)18-8-4-5-9-19(18)29-3/h4-10,16,20,27H,11-15H2,1-3H3,(H,24,28)
• InChIKey: ATSIDFBCWOSCQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-3-methylbutanamide
• IUPAC传统名: 2-hydroxy-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-3-methylbutanamide
• 别名: 2-hydroxy-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 12.892029
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9423457
• LogD (pH = 7.4): 2.5992475
• Log P: 2.6222699
• 摩尔折射率: 114.7639 cm^3
• 极化性: 43.337036 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.81
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 7