2-(3-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 744918
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: N1(C(CN(Cc2cc(OCCO)ccc2)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C22H36N2O3/c25-12-9-21-18-23(10-11-24(21)17-19-5-2-1-3-6-19)16-20-7-4-8-22(15-20)27-14-13-26/h4,7-8,15,19,21,25-26H,1-3,5-6,9-14,16-18H2
• InChIKey: BBNZZRSPGCNOGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-{1-(cyclohexylmethyl)-4-[3-(2-hydroxyethoxy)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.04091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.90320283
• LogD (pH = 7.4): 0.45078102
• Log P: 2.457897
• 摩尔折射率: 109.9792 cm^3
• 极化性: 43.30263 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.69
• LOG S: -1.24
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9