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

• ChemBase编号: 631770
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(CN(Cc2c(c(OCC)ccc2)O)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C22H31N3O3/c1-3-28-21-9-5-7-18(22(21)27)14-24-11-12-25(20(16-24)10-13-26)15-19-8-4-6-17(2)23-19/h4-9,20,26-27H,3,10-16H2,1-2H3
• InChIKey: XUDDVNUVYXAABR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.268401
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8581206
• LogD (pH = 7.4): 0.9538198
• Log P: 1.5027165
• 摩尔折射率: 111.1964 cm^3
• 极化性: 43.42443 Å^3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.44
• LOG S: -1.88
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 6