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

• ChemBase编号: 374915
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: N1(Cc2c(cc(cc2)OC)O)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C19H23FN2O2/c1-24-18-8-7-14(19(23)11-18)12-22-9-3-6-17(13-22)21-16-5-2-4-15(20)10-16/h2,4-5,7-8,10-11,17,21,23H,3,6,9,12-13H2,1H3
• InChIKey: WVRBJYZUBLXYPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.7906591
• Log P: 2.483075
• 摩尔折射率: 94.7552 cm^3
• 极化性: 35.680614 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.212911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19582435

Provided by Chembridge

• Log P: 4.01
• LOG S: -3.4
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2