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

• ChemBase编号: 821971
• 分子式: C22H30FN3O
• 平均质量: 371.4915032
• 单一同位素质量: 371.23729082
• SMILES: c1(oc(cc1)CN1CC(CN2CCN(CC2)C)CCC1)c1c(F)cccc1
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)Cc1ccc(o1)c1ccccc1F
• InChI: InChI=1S/C22H30FN3O/c1-24-11-13-25(14-12-24)15-18-5-4-10-26(16-18)17-19-8-9-22(27-19)20-6-2-3-7-21(20)23/h2-3,6-9,18H,4-5,10-17H2,1H3
• InChIKey: YGFLCSKAJQYORB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6906414
• LogD (pH = 7.4): 0.4923944
• Log P: 3.060901
• 摩尔折射率: 108.4421 cm^3
• 极化性: 43.03288 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: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.65
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 5