1-(4-fluorophenyl)-4-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)piperazine

• ChemBase编号: 853611
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: N1(C2CN(Cc3oc(cc3)COC)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H30FN3O2/c1-27-17-22-9-8-21(28-22)16-24-10-2-3-20(15-24)26-13-11-25(12-14-26)19-6-4-18(23)5-7-19/h4-9,20H,2-3,10-17H2,1H3
• InChIKey: WZODJHLNWMZCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)piperazine
• 别名: 1-(4-fluorophenyl)-4-(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14415067
• LogD (pH = 7.4): 1.936644
• Log P: 3.1358178
• 摩尔折射率: 110.4315 cm^3
• 极化性: 41.960724 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: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -2.82
• 极化表面积: 32.09 Å^2
• 可自由旋转的化学键: 5