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

• ChemBase编号: 746637
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(F)cc3)CCC2)C)cc(=O)[nH]c(c1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cc(C)[nH]c(=O)c1)C
• InChI: InChI=1S/C22H28FN3O2/c1-16-12-19(13-21(27)24-16)22(28)25(2)14-18-4-3-10-26(15-18)11-9-17-5-7-20(23)8-6-17/h5-8,12-13,18H,3-4,9-11,14-15H2,1-2H3,(H,24,27)
• InChIKey: OEIYBYHZQYRVAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.972129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2449282
• LogD (pH = 7.4): 0.32552698
• Log P: 1.8940415
• 摩尔折射率: 111.2335 cm^3
• 极化性: 41.37647 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: 1.75
• LOG S: -3.5
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6