3-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-5-fluorobenzonitrile

• ChemBase编号: 584668
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C22H24FN3O/c1-25(2)15-16-6-8-18(9-7-16)21-5-3-4-10-26(21)22(27)19-11-17(14-24)12-20(23)13-19/h6-9,11-13,21H,3-5,10,15H2,1-2H3
• InChIKey: OAXBZXXFXTYRHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-5-fluorobenzonitrile
• IUPAC传统名: 3-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-5-fluorobenzonitrile
• 别名: 3-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)carbonyl]-5-fluorobenzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.68909293
• LogD (pH = 7.4): 2.319351
• Log P: 3.8460395
• 摩尔折射率: 105.8353 cm^3
• 极化性: 39.75545 Å^3
• 极化表面积: 47.34 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: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.18
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 4