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

• ChemBase编号: 314161
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: N1(C2CN(Cc3oc(cc3)C)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H28FN3O/c1-17-4-9-21(26-17)16-23-10-2-3-20(15-23)25-13-11-24(12-14-25)19-7-5-18(22)6-8-19/h4-9,20H,2-3,10-16H2,1H3
• InChIKey: GRXLHLPILQGVCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3749555
• LogD (pH = 7.4): 2.1154177
• Log P: 3.5396013
• 摩尔折射率: 104.1366 cm^3
• 极化性: 39.35009 Å^3
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.39
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 4