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

• ChemBase编号: 451101
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: c1(oc(cc1)CN1C(CN2CCOCC2)CCCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1ccc(o1)CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C21H27FN2O2/c22-20-7-2-1-6-19(20)21-9-8-18(26-21)16-24-10-4-3-5-17(24)15-23-11-13-25-14-12-23/h1-2,6-9,17H,3-5,10-16H2
• InChIKey: ROFFTFYPTKPQAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16611813
• LogD (pH = 7.4): 1.763091
• Log P: 3.3950949
• 摩尔折射率: 101.1275 cm^3
• 极化性: 40.342163 Å^3
• 极化表面积: 28.85 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: 3.73
• LOG S: -3.99
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 5