2-[(4-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]morpholine

• ChemBase编号: 450440
• 分子式: C19H22FNO2
• 平均质量: 315.3818832
• 单一同位素质量: 315.16345717
• SMILES: N1(CC(OCC1)Cc1ccc(F)cc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCOC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H22FNO2/c1-22-18-8-4-16(5-9-18)13-21-10-11-23-19(14-21)12-15-2-6-17(20)7-3-15/h2-9,19H,10-14H2,1H3
• InChIKey: SJEAVTGUXFULEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]morpholine
• IUPAC传统名: 2-[(4-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]morpholine
• 别名: 2-(4-fluorobenzyl)-4-(4-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2285807
• LogD (pH = 7.4): 3.603693
• Log P: 3.754074
• 摩尔折射率: 89.3926 cm^3
• 极化性: 34.54568 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -3.06
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4