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

• ChemBase编号: 353403
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)OCC)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(c(c1)OCC)O
• InChI: InChI=1S/C18H30N2O3/c1-4-23-18-11-15(5-6-17(18)22)12-19-8-9-20(14(2)3)16(13-19)7-10-21/h5-6,11,14,16,21-22H,4,7-10,12-13H2,1-3H3
• InChIKey: KRASYLKJDHSMGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.953802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.226037
• LogD (pH = 7.4): 0.449096
• Log P: 1.5975139
• 摩尔折射率: 93.8388 cm^3
• 极化性: 36.64785 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: 2.54
• LOG S: -0.42
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 4