2-(4-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 863898
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: c1(oc(cc1)C)C(CCN1CCC(N2CCN(CC2)CCO)CC1)C
• Canonical SMILES: OCCN1CCN(CC1)C1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C20H35N3O2/c1-17(20-4-3-18(2)25-20)5-8-21-9-6-19(7-10-21)23-13-11-22(12-14-23)15-16-24/h3-4,17,19,24H,5-16H2,1-2H3
• InChIKey: ZULGWMMYEPYUFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3429337
• LogD (pH = 7.4): -1.2192888
• Log P: 1.3005695
• 摩尔折射率: 103.9164 cm^3
• 极化性: 40.247044 Å^3
• 极化表面积: 43.09 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: 2.19
• LOG S: -2.61
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 7