2-[4-(2-methoxypyridine-3-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 793536
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1CC(N(Cc2nc(ccc2)C)CC1)CCO)c1c(nccc1)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C(=O)c1cccnc1OC
• InChI: InChI=1S/C20H26N4O3/c1-15-5-3-6-16(22-15)13-23-10-11-24(14-17(23)8-12-25)20(26)18-7-4-9-21-19(18)27-2/h3-7,9,17,25H,8,10-14H2,1-2H3
• InChIKey: JZYZQGINRZOQFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxypyridine-3-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2-methoxypyridine-3-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{4-[(2-methoxy-3-pyridinyl)carbonyl]-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08549988
• LogD (pH = 7.4): 0.47849786
• Log P: 0.48673922
• 摩尔折射率: 102.9526 cm^3
• 极化性: 39.564156 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.02
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6