N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,6-dimethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 551676
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(F)ccc3)CC2)C)cc(=O)[nH]c(c1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1cc(C)[nH]c(=O)c1)C
• InChI: InChI=1S/C22H28FN3O2/c1-16-12-19(14-21(27)24-16)22(28)25(2)15-18-7-10-26(11-8-18)9-6-17-4-3-5-20(23)13-17/h3-5,12-14,18H,6-11,15H2,1-2H3,(H,24,27)
• InChIKey: QIDIAALZKATTGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,6-dimethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,6-dimethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.968613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9914863
• LogD (pH = 7.4): 0.7467823
• Log P: 1.9376411
• 摩尔折射率: 111.3323 cm^3
• 极化性: 41.376854 Å^3
• 极化表面积: 52.65 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: 1.79
• LOG S: -3.54
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6