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

• ChemBase编号: 712574
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: N1(C(CN(Cc2c(c(OC)ccc2)O)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cccc(c1O)OC
• InChI: InChI=1S/C18H30N2O3/c1-14(2)11-20-9-8-19(13-16(20)7-10-21)12-15-5-4-6-17(23-3)18(15)22/h4-6,14,16,21-22H,7-13H2,1-3H3
• InChIKey: VZWPTWDSJPOISP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.522694
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2508173
• LogD (pH = 7.4): 0.31303596
• Log P: 1.3997941
• 摩尔折射率: 93.667 cm^3
• 极化性: 36.64824 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -0.6
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5