2-[(4-ethylpiperazin-1-yl)methyl]-4-(6-methoxypyridin-2-yl)phenol

• ChemBase编号: 638059
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(cc(c2nc(OC)ccc2)ccc1O)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1cc(ccc1O)c1cccc(n1)OC
• InChI: InChI=1S/C19H25N3O2/c1-3-21-9-11-22(12-10-21)14-16-13-15(7-8-18(16)23)17-5-4-6-19(20-17)24-2/h4-8,13,23H,3,9-12,14H2,1-2H3
• InChIKey: YIRSLHNHMXATAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-ethylpiperazin-1-yl)methyl]-4-(6-methoxypyridin-2-yl)phenol
• IUPAC传统名: 2-[(4-ethylpiperazin-1-yl)methyl]-4-(6-methoxypyridin-2-yl)phenol
• 别名: 2-[(4-ethyl-1-piperazinyl)methyl]-4-(6-methoxy-2-pyridinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.904711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08137437
• LogD (pH = 7.4): 1.7104859
• Log P: 2.0714734
• 摩尔折射率: 96.7643 cm^3
• 极化性: 38.748295 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -1.89
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3