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

• ChemBase编号: 667569
• 分子式: C21H28ClN3O3
• 平均质量: 405.91832
• 单一同位素质量: 405.18191945
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)O)Cl)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C21H28ClN3O3/c1-15-4-3-5-17(23-15)13-25-8-7-24(14-18(25)6-9-26)12-16-10-19(22)21(27)20(11-16)28-2/h3-5,10-11,18,26-27H,6-9,12-14H2,1-2H3
• InChIKey: NLGOLFGJZMOAJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.4971
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.41411215
• LogD (pH = 7.4): 1.8385773
• Log P: 1.8774996
• 摩尔折射率: 111.2526 cm^3
• 极化性: 43.47549 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: 2.56
• LOG S: -1.31
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 6