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

• ChemBase编号: 854013
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: N1(C(CN(Cc2cscc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cscc1
• InChI: InChI=1S/C17H24N2O2S/c1-14-2-3-17(21-14)12-19-7-6-18(11-16(19)4-8-20)10-15-5-9-22-13-15/h2-3,5,9,13,16,20H,4,6-8,10-12H2,1H3
• InChIKey: YROBMPCYKNCJPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.417265
• LogD (pH = 7.4): 1.3335688
• Log P: 1.95611
• 摩尔折射率: 90.7377 cm^3
• 极化性: 34.87336 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -0.99
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6