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

• ChemBase编号: 766695
• 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(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C18H21FN2O/c19-15-6-3-7-16(11-15)20-17-8-4-10-21(13-17)12-14-5-1-2-9-18(14)22/h1-3,5-7,9,11,17,20,22H,4,8,10,12-13H2
• InChIKey: PGLFJMMAGOSMBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.289648
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21090288
• LogD (pH = 7.4): 1.6651065
• Log P: 2.4672422
• 摩尔折射率: 88.292 cm^3
• 极化性: 33.159855 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