4-[2-(4-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperazin-1-yl)ethyl]morpholine

• ChemBase编号: 478156
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(oc(cc1)C)c1c(CN2CCN(CCN3CCOCC3)CC2)cccc1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C22H31N3O2/c1-19-6-7-22(27-19)21-5-3-2-4-20(21)18-25-12-10-23(11-13-25)8-9-24-14-16-26-17-15-24/h2-7H,8-18H2,1H3
• InChIKey: ILXCLRKUHNTINI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperazin-1-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(4-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperazin-1-yl)ethyl]morpholine
• 别名: 4-(2-{4-[2-(5-methyl-2-furyl)benzyl]piperazin-1-yl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4850368
• LogD (pH = 7.4): 1.2908592
• Log P: 2.4689395
• 摩尔折射率: 110.4212 cm^3
• 极化性: 44.016018 Å^3
• 极化表面积: 32.09 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: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.77
• 极化表面积: 32.09 Å^2
• 可自由旋转的化学键: 6