3-[(3R,4S)-4-(dimethylamino)-1-{[5-(2-fluorophenyl)furan-2-yl]methyl}piperidin-3-yl]propan-1-ol

• ChemBase编号: 502156
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: c1(oc(cc1)CN1C[C@H]([C@H](CC1)N(C)C)CCCO)c1c(F)cccc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1ccc(o1)c1ccccc1F
• InChI: InChI=1S/C21H29FN2O2/c1-23(2)20-11-12-24(14-16(20)6-5-13-25)15-17-9-10-21(26-17)18-7-3-4-8-19(18)22/h3-4,7-10,16,20,25H,5-6,11-15H2,1-2H3/t16-,20+/m1/s1
• InChIKey: MCRRNZLLBLUBKY-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-{[5-(2-fluorophenyl)furan-2-yl]methyl}piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-{[5-(2-fluorophenyl)furan-2-yl]methyl}piperidin-3-yl]propan-1-ol
• 别名: 3-((3R*,4S*)-4-(dimethylamino)-1-{[5-(2-fluorophenyl)-2-furyl]methyl}piperidin-3-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5909364
• LogD (pH = 7.4): -0.45223188
• Log P: 2.6434062
• 摩尔折射率: 103.2199 cm^3
• 极化性: 41.000397 Å^3
• 极化表面积: 39.85 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: 3.21
• LOG S: -3.56
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 7