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

• ChemBase编号: 335571
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: N1(C(CN(CC1)Cc1ccc(cc1)OCCO)CCO)C(C)C
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCN(C(C1)CCO)C(C)C
• InChI: InChI=1S/C18H30N2O3/c1-15(2)20-9-8-19(14-17(20)7-10-21)13-16-3-5-18(6-4-16)23-12-11-22/h3-6,15,17,21-22H,7-14H2,1-2H3
• InChIKey: VRQHVWKPRHKUJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.040908
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0054379
• LogD (pH = 7.4): -0.34950915
• Log P: 1.1169966
• 摩尔折射率: 93.4016 cm^3
• 极化性: 36.662 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -0.49
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7