[5-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)furan-2-yl]methanol

• ChemBase编号: 474180
• 分子式: C19H19FN2O2
• 平均质量: 326.3647632
• 单一同位素质量: 326.14305608
• SMILES: c1(oc(cc1)CO)CN(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: OCc1ccc(o1)CN(Cc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C19H19FN2O2/c20-17-3-1-15(2-4-17)11-22(12-16-7-9-21-10-8-16)13-18-5-6-19(14-23)24-18/h1-10,23H,11-14H2
• InChIKey: RTCIRJBZACRENM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)furan-2-yl]methanol
• 别名: (5-{[(4-fluorobenzyl)(pyridin-4-ylmethyl)amino]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82341754
• LogD (pH = 7.4): 2.2989373
• Log P: 2.5015163
• 摩尔折射率: 90.9697 cm^3
• 极化性: 34.633682 Å^3
• 极化表面积: 49.5 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: 1
• Log P: 2.2
• LOG S: -1.15
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7