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

• ChemBase编号: 425754
• 分子式: C21H34ClN3O2
• 平均质量: 395.96656
• 单一同位素质量: 395.23395502
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)Cl)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C21H34ClN3O2/c1-16(2)24-8-5-18(6-9-24)25-11-10-23(15-19(25)7-12-26)14-17-3-4-21(27)20(22)13-17/h3-4,13,16,18-19,26-27H,5-12,14-15H2,1-2H3
• InChIKey: UVSQEFISMDOTDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9923773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6682084
• LogD (pH = 7.4): 0.26332343
• Log P: 0.97942793
• 摩尔折射率: 112.8829 cm^3
• 极化性: 44.17597 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: 2.91
• LOG S: -0.85
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 5