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

• ChemBase编号: 662416
• 分子式: C21H28ClN3O3
• 平均质量: 405.91832
• 单一同位素质量: 405.18191945
• SMILES: N1(C(CN(Cc2c(cc(c(c2)OC)O)Cl)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cc(OC)c(cc1Cl)O
• InChI: InChI=1S/C21H28ClN3O3/c1-15-4-3-5-17(23-15)13-25-8-7-24(14-18(25)6-9-26)12-16-10-21(28-2)20(27)11-19(16)22/h3-5,10-11,18,26-27H,6-9,12-14H2,1-2H3
• InChIKey: IQICKZHZXSSQJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.170447
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.46212572
• LogD (pH = 7.4): 1.8821218
• Log P: 2.0538378
• 摩尔折射率: 111.2526 cm^3
• 极化性: 43.453545 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: 2.9
• LOG S: -1.96
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 6