2-(3-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 605758
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(CN(Cc2cc(OCCO)ccc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C21H30N2O4/c1-17-5-6-21(27-17)16-23-9-8-22(15-19(23)7-10-24)14-18-3-2-4-20(13-18)26-12-11-25/h2-6,13,19,24-25H,7-12,14-16H2,1H3
• InChIKey: UBBDPXBTAUFYJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-{4-[3-(2-hydroxyethoxy)benzyl]-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.040907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0869912
• LogD (pH = 7.4): 0.67057323
• Log P: 1.3278948
• 摩尔折射率: 106.3874 cm^3
• 极化性: 41.20168 Å^3
• 极化表面积: 69.31 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: 6
• 质子供体: 2
• Log P: 2.5
• LOG S: -0.9
• 极化表面积: 69.31 Å^2
• 可自由旋转的化学键: 9