2-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]benzonitrile

• ChemBase编号: 352877
• 分子式: C22H27N3
• 平均质量: 333.46988
• 单一同位素质量: 333.22049788
• SMILES: N1(Cc2c(C#N)cccc2)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C22H27N3/c1-24(2)16-18-10-12-19(13-11-18)22-9-5-6-14-25(22)17-21-8-4-3-7-20(21)15-23/h3-4,7-8,10-13,22H,5-6,9,14,16-17H2,1-2H3
• InChIKey: ABHCQGBEUIEUJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]benzonitrile
• IUPAC传统名: 2-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]benzonitrile
• 别名: 2-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)methyl]benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0225147
• LogD (pH = 7.4): 2.3179574
• Log P: 4.3467417
• 摩尔折射率: 105.2898 cm^3
• 极化性: 40.71835 Å^3
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.78
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 5