2-(4-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 355835
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(CN(Cc2cc(c3oc(cc3)C)ccc2)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C25H31N3O2/c1-19-5-3-8-23(26-19)17-28-13-12-27(18-24(28)11-14-29)16-21-6-4-7-22(15-21)25-10-9-20(2)30-25/h3-10,15,24,29H,11-14,16-18H2,1-2H3
• InChIKey: SPQMMXOCOFCUMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{4-[3-(5-methyl-2-furyl)benzyl]-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3736688
• LogD (pH = 7.4): 2.1766758
• Log P: 2.818063
• 摩尔折射率: 120.6805 cm^3
• 极化性: 48.085186 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 4.55
• LOG S: -3.22
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 7