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

• ChemBase编号: 686274
• 分子式: C18H21FN2O
• 平均质量: 300.3705432
• 单一同位素质量: 300.16379152
• SMILES: N1(Cc2c(O)cccc2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C18H21FN2O/c19-15-7-9-16(10-8-15)20-17-5-3-11-21(13-17)12-14-4-1-2-6-18(14)22/h1-2,4,6-10,17,20,22H,3,5,11-13H2
• InChIKey: URSNWQZPMBVHGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.292878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.20066419
• LogD (pH = 7.4): 1.640034
• Log P: 2.4479802
• 摩尔折射率: 88.292 cm^3
• 极化性: 33.159695 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.91
• LOG S: -3.52
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4