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

• ChemBase编号: 487628
• 分子式: C18H29ClN2O2
• 平均质量: 340.88806
• 单一同位素质量: 340.19175586
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)Cl)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H29ClN2O2/c1-14(2)5-7-21-9-8-20(13-16(21)6-10-22)12-15-3-4-18(23)17(19)11-15/h3-4,11,14,16,22-23H,5-10,12-13H2,1-2H3
• InChIKey: SAFZURIKTCCTEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8318553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.025016895
• LogD (pH = 7.4): 1.505796
• Log P: 1.8648412
• 摩尔折射率: 96.6866 cm^3
• 极化性: 37.85267 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 4.09
• LOG S: -1.74
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6