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

• ChemBase编号: 850836
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(C(CN(Cc2c(O)cccc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccccc1O
• InChI: InChI=1S/C21H35N3O2/c1-17(2)23-10-7-19(8-11-23)24-13-12-22(16-20(24)9-14-25)15-18-5-3-4-6-21(18)26/h3-6,17,19-20,25-26H,7-16H2,1-2H3
• InChIKey: LKWULCJLDSAUCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.126519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.618764
• LogD (pH = 7.4): -1.5960476
• Log P: 0.44147736
• 摩尔折射率: 108.0781 cm^3
• 极化性: 42.305412 Å^3
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -0.61
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 5