5-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}-2-methoxyphenol

• ChemBase编号: 838200
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)O)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C21H29N3O3/c1-16-4-3-5-18(22-16)14-24-10-9-23(15-19(24)8-11-25)13-17-6-7-21(27-2)20(26)12-17/h3-7,12,19,25-26H,8-11,13-15H2,1-2H3
• InChIKey: AJELSKVJHJZEHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 5-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}-2-methoxyphenol
• 别名: 5-({3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.8534355
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4144573
• LogD (pH = 7.4): 1.1783854
• Log P: 1.4497931
• 摩尔折射率: 106.4478 cm^3
• 极化性: 41.58194 Å^3
• 极化表面积: 69.06 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: 6
• 质子供体: 2
• Log P: 1.96
• LOG S: -1.03
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 6