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

• ChemBase编号: 447533
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: N1(CC(c2ccc(cc2)F)OCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C19H29FN2O2/c1-23-12-10-21-8-6-16(7-9-21)14-22-11-13-24-19(15-22)17-2-4-18(20)5-3-17/h2-5,16,19H,6-15H2,1H3
• InChIKey: NDAAQYGVSSDETG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7763338
• LogD (pH = 7.4): 0.34322262
• Log P: 2.3390424
• 摩尔折射率: 94.8744 cm^3
• 极化性: 36.894863 Å^3
• 极化表面积: 24.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.62
• 极化表面积: 24.94 Å^2