1-(2-ethoxyethyl)-4-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}piperazine

• ChemBase编号: 636570
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: C1(CN2CCN(CC2)CCOCC)(c2ccc(cc2)F)COCC1
• Canonical SMILES: CCOCCN1CCN(CC1)CC1(COCC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H29FN2O2/c1-2-23-14-12-21-8-10-22(11-9-21)15-19(7-13-24-16-19)17-3-5-18(20)6-4-17/h3-6H,2,7-16H2,1H3
• InChIKey: SZHMCYXQLACWCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-4-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}piperazine
• IUPAC传统名: 1-(2-ethoxyethyl)-4-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}piperazine
• 别名: 1-(2-ethoxyethyl)-4-{[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6408788
• LogD (pH = 7.4): 1.1269481
• Log P: 2.134754
• 摩尔折射率: 95.0783 cm^3
• 极化性: 36.819847 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.78
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7