2-[2-({3-[(4-fluorophenyl)amino]piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 641295
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: N1(Cc2c(OCCO)cccc2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN2O2/c21-17-7-9-18(10-8-17)22-19-5-3-11-23(15-19)14-16-4-1-2-6-20(16)25-13-12-24/h1-2,4,6-10,19,22,24H,3,5,11-15H2
• InChIKey: MSCYHVWPIXHPBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({3-[(4-fluorophenyl)amino]piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[2-({3-[(4-fluorophenyl)amino]piperidin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-[2-({3-[(4-fluorophenyl)amino]-1-piperidinyl}methyl)phenoxy]ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21080326
• LogD (pH = 7.4): 1.9811933
• Log P: 2.9496348
• 摩尔折射率: 99.0666 cm^3
• 极化性: 37.535854 Å^3
• 极化表面积: 44.73 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: 3
• 质子供体: 2
• Log P: 3.67
• LOG S: -3.31
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7