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

• ChemBase编号: 788815
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: N1(C(CN(CC1)C1CCOCC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)C1CCOCC1
• InChI: InChI=1S/C17H28N2O3/c1-14-2-3-17(22-14)13-19-8-7-18(12-16(19)4-9-20)15-5-10-21-11-6-15/h2-3,15-16,20H,4-13H2,1H3
• InChIKey: AQICVDSKRQNZBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-(oxan-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-(oxan-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-[(5-methyl-2-furyl)methyl]-4-(tetrahydro-2H-pyran-4-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5793703
• LogD (pH = 7.4): -0.8597789
• Log P: 0.41238102
• 摩尔折射率: 87.4948 cm^3
• 极化性: 33.96376 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -0.63
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 5