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

• ChemBase编号: 793097
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: N1(CC(Nc2ccc(F)cc2)CCC1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN2O2/c21-17-5-7-18(8-6-17)22-19-2-1-11-23(15-19)14-16-3-9-20(10-4-16)25-13-12-24/h3-10,19,22,24H,1-2,11-15H2
• InChIKey: NPDCPFGHMINOCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.035711333
• LogD (pH = 7.4): 1.778175
• Log P: 2.9496348
• 摩尔折射率: 99.0666 cm^3
• 极化性: 37.535614 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: -3.61
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7