N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(4-fluorophenyl)-2-(piperidin-1-yl)acetamide

• ChemBase编号: 443853
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(c(CNC(=O)C(N2CCCCC2)c2ccc(cc2)F)cccn1)N(C)C
• Canonical SMILES: O=C(C(c1ccc(cc1)F)N1CCCCC1)NCc1cccnc1N(C)C
• InChI: InChI=1S/C21H27FN4O/c1-25(2)20-17(7-6-12-23-20)15-24-21(27)19(26-13-4-3-5-14-26)16-8-10-18(22)11-9-16/h6-12,19H,3-5,13-15H2,1-2H3,(H,24,27)
• InChIKey: KIPDVYOQNTURNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(4-fluorophenyl)-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(4-fluorophenyl)-2-(piperidin-1-yl)acetamide
• 别名: N-{[2-(dimethylamino)-3-pyridinyl]methyl}-2-(4-fluorophenyl)-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.5537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0432615
• LogD (pH = 7.4): 3.070544
• Log P: 3.2236857
• 摩尔折射率: 106.7057 cm^3
• 极化性: 40.22847 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -3.69
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5