1-(4-{[2-hydroxy-5-(6-methoxypyridin-2-yl)phenyl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 638346
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)C)CCN(Cc2cc(c3nc(OC)ccc3)ccc2O)CC1
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CN1CCN(CC1)C(=O)C)O
• InChI: InChI=1S/C19H23N3O3/c1-14(23)22-10-8-21(9-11-22)13-16-12-15(6-7-18(16)24)17-4-3-5-19(20-17)25-2/h3-7,12,24H,8-11,13H2,1-2H3
• InChIKey: AIHIXLVTRZQHPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-hydroxy-5-(6-methoxypyridin-2-yl)phenyl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-hydroxy-5-(6-methoxypyridin-2-yl)phenyl]methyl}piperazin-1-yl)ethanone
• 别名: 2-[(4-acetyl-1-piperazinyl)methyl]-4-(6-methoxy-2-pyridinyl)phenol

理论计算性质

JChem

• Acid pKa: 8.425751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.05576434
• LogD (pH = 7.4): 1.4925284
• Log P: 1.589103
• 摩尔折射率: 96.2869 cm^3
• 极化性: 38.39672 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -1.88
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3