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

• ChemBase编号: 466164
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)OC)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C22H30N2O4/c1-27-20-5-3-4-17(12-20)15-24-10-9-23(16-19(24)8-11-25)14-18-6-7-21(26)22(13-18)28-2/h3-7,12-13,19,25-26H,8-11,14-16H2,1-2H3
• InChIKey: UUPCQVPMKIRNTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.934266
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.169484
• LogD (pH = 7.4): 1.5936168
• Log P: 2.2969522
• 摩尔折射率: 110.9986 cm^3
• 极化性: 43.232513 Å^3
• 极化表面积: 65.4 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: 2.88
• LOG S: -0.74
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6