1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-4-(2-fluorophenyl)piperazine

• ChemBase编号: 469467
• 分子式: C24H30FN3O
• 平均质量: 395.5129032
• 单一同位素质量: 395.23729082
• SMILES: N1(c2c(F)cccc2)CCN(C2CN(Cc3cc4c(OCC4)cc3)CCC2)CC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C24H30FN3O/c25-22-5-1-2-6-23(22)28-13-11-27(12-14-28)21-4-3-10-26(18-21)17-19-7-8-24-20(16-19)9-15-29-24/h1-2,5-8,16,21H,3-4,9-15,17-18H2
• InChIKey: LASZIWINTUCKOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-4-(2-fluorophenyl)piperazine
• IUPAC传统名: 1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-4-(2-fluorophenyl)piperazine
• 别名: 1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-piperidinyl]-4-(2-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9550229
• LogD (pH = 7.4): 2.65932
• Log P: 4.1620107
• 摩尔折射率: 116.3688 cm^3
• 极化性: 44.273838 Å^3
• 极化表面积: 18.95 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: 4.13
• LOG S: -3.45
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4