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

• ChemBase编号: 667458
• 分子式: C22H30FN3O
• 平均质量: 371.4915032
• 单一同位素质量: 371.23729082
• SMILES: N1(c2c(F)cccc2)CCN(C2CN(Cc3oc(cc3)CC)CCC2)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H30FN3O/c1-2-19-9-10-20(27-19)17-24-11-5-6-18(16-24)25-12-14-26(15-13-25)22-8-4-3-7-21(22)23/h3-4,7-10,18H,2,5-6,11-17H2,1H3
• InChIKey: VJTNCWIJZLWOHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0098406
• LogD (pH = 7.4): 2.750751
• Log P: 4.062124
• 摩尔折射率: 108.6606 cm^3
• 极化性: 41.191883 Å^3
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -3.63
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 4