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

• ChemBase编号: 788561
• 分子式: C18H21FN2O
• 平均质量: 300.3705432
• 单一同位素质量: 300.16379152
• SMILES: N1(CC(Nc2cc(F)ccc2)CCC1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C18H21FN2O/c19-15-3-1-4-16(11-15)20-17-5-2-10-21(13-17)12-14-6-8-18(22)9-7-14/h1,3-4,6-9,11,17,20,22H,2,5,10,12-13H2
• InChIKey: BHAVIFYDZDEGDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 2
• Log P: 3.96
• LOG S: -3.49

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.539674
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.59568536
• LogD (pH = 7.4): 2.3381562
• Log P: 3.2458694
• 摩尔折射率: 88.292 cm^3
• 极化性: 33.15961 Å^3
• 极化表面积: 35.5 Å^2