{5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]furan-2-yl}methanol

• ChemBase编号: 554508
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: N1(Cc2c(F)cccc2)CC(N(Cc2oc(cc2)CO)C)CCC1
• Canonical SMILES: OCc1ccc(o1)CN(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C19H25FN2O2/c1-21(13-17-8-9-18(14-23)24-17)16-6-4-10-22(12-16)11-15-5-2-3-7-19(15)20/h2-3,5,7-9,16,23H,4,6,10-14H2,1H3
• InChIKey: GVLMNUWHVAWFJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]furan-2-yl}methanol
• IUPAC传统名: {5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]furan-2-yl}methanol
• 别名: (5-{[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.58611584
• LogD (pH = 7.4): 1.1738044
• Log P: 2.4789248
• 摩尔折射率: 93.7443 cm^3
• 极化性: 35.94643 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -1.63
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6