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

• ChemBase编号: 489233
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(C(CN(Cc2c(O)cccc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccccc1O
• InChI: InChI=1S/C19H31N3O2/c1-20-9-6-17(7-10-20)22-12-11-21(15-18(22)8-13-23)14-16-4-2-3-5-19(16)24/h2-5,17-18,23-24H,6-15H2,1H3
• InChIKey: SYYMOAYDYNHFCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.027249
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.143058
• LogD (pH = 7.4): -1.9156218
• Log P: -0.10184061
• 摩尔折射率: 98.9107 cm^3
• 极化性: 38.617134 Å^3
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -0.003
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 5