N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(dimethylamino)-2-(4-methylphenyl)acetamide

• ChemBase编号: 794915
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: C(=O)(NC1CCN(c2c(C#N)cccn2)CC1)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C22H27N5O/c1-16-6-8-17(9-7-16)20(26(2)3)22(28)25-19-10-13-27(14-11-19)21-18(15-23)5-4-12-24-21/h4-9,12,19-20H,10-11,13-14H2,1-3H3,(H,25,28)
• InChIKey: URTQFRGDHRLDFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(dimethylamino)-2-(4-methylphenyl)acetamide
• IUPAC传统名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(dimethylamino)-2-(4-methylphenyl)acetamide
• 别名: N-[1-(3-cyano-2-pyridinyl)-4-piperidinyl]-2-(dimethylamino)-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.337847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80925834
• LogD (pH = 7.4): 2.39455
• Log P: 2.6855447
• 摩尔折射率: 112.0185 cm^3
• 极化性: 42.33896 Å^3
• 极化表面积: 72.26 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.39
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 5