{[3-(4-fluorophenyl)oxolan-3-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 545492
• 分子式: C19H23FN2O
• 平均质量: 314.3971232
• 单一同位素质量: 314.17944159
• SMILES: C1(c2ccc(cc2)F)(CN(Cc2ncccc2C)C)COCC1
• Canonical SMILES: CN(CC1(COCC1)c1ccc(cc1)F)Cc1ncccc1C
• InChI: InChI=1S/C19H23FN2O/c1-15-4-3-10-21-18(15)12-22(2)13-19(9-11-23-14-19)16-5-7-17(20)8-6-16/h3-8,10H,9,11-14H2,1-2H3
• InChIKey: PKQXIBMRQBOJPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)oxolan-3-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)oxolan-3-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine
• 别名: 1-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-N-methyl-N-[(3-methylpyridin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5695572
• LogD (pH = 7.4): 2.3365378
• Log P: 3.079496
• 摩尔折射率: 90.2108 cm^3
• 极化性: 34.733746 Å^3
• 极化表面积: 25.36 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: 2.81
• LOG S: -1.58
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5