3-({[(4-fluorophenyl)methyl](1-hydroxybutan-2-yl)amino}methyl)benzonitrile

• ChemBase编号: 700880
• 分子式: C19H21FN2O
• 平均质量: 312.3812432
• 单一同位素质量: 312.16379152
• SMILES: N(Cc1cc(C#N)ccc1)(Cc1ccc(F)cc1)C(CO)CC
• Canonical SMILES: N#Cc1cccc(c1)CN(C(CO)CC)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O/c1-2-19(14-23)22(12-15-6-8-18(20)9-7-15)13-17-5-3-4-16(10-17)11-21/h3-10,19,23H,2,12-14H2,1H3
• InChIKey: RBANPEKPMNGOSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4-fluorophenyl)methyl](1-hydroxybutan-2-yl)amino}methyl)benzonitrile
• IUPAC传统名: 3-({[(4-fluorophenyl)methyl](1-hydroxybutan-2-yl)amino}methyl)benzonitrile
• 别名: 3-({(4-fluorobenzyl)[1-(hydroxymethyl)propyl]amino}methyl)benzonitrile

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -3.8
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.9887889
• LogD (pH = 7.4): 2.7350059
• Log P: 3.8869092
• 摩尔折射率: 90.3864 cm^3
• 极化性: 34.58975 Å^3
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.111935
• 质子受体: 3