4-{[3-(2-hydroxyethyl)-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-1-yl]methyl}-2,6-dimethylphenol

• ChemBase编号: 759119
• 分子式: C23H39N3O2
• 平均质量: 389.57466
• 单一同位素质量: 389.3042275
• SMILES: N1(C(CN(Cc2cc(c(c(c2)C)O)C)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C23H39N3O2/c1-17(2)25-8-5-21(6-9-25)26-11-10-24(16-22(26)7-12-27)15-20-13-18(3)23(28)19(4)14-20/h13-14,17,21-22,27-28H,5-12,15-16H2,1-4H3
• InChIKey: HIXDFCZDSGJZHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-hydroxyethyl)-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-1-yl]methyl}-2,6-dimethylphenol
• IUPAC传统名: 4-{[3-(2-hydroxyethyl)-4-(1-isopropylpiperidin-4-yl)piperazin-1-yl]methyl}-2,6-dimethylphenol
• 别名: 4-{[3-(2-hydroxyethyl)-4-(1-isopropyl-4-piperidinyl)-1-piperazinyl]methyl}-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.3031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1778111
• LogD (pH = 7.4): -0.16972476
• Log P: 2.3667123
• 摩尔折射率: 118.1605 cm^3
• 极化性: 45.838703 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: 3.12
• LOG S: -1.05
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 5