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

• ChemBase编号: 820917
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(F)ccc3)CC2)C)c[nH]c(=O)cc1
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C21H26FN3O2/c1-24(21(27)18-5-6-20(26)23-14-18)15-17-8-11-25(12-9-17)10-7-16-3-2-4-19(22)13-16/h2-6,13-14,17H,7-12,15H2,1H3,(H,23,26)
• InChIKey: NFMKIYOXXLEDDY-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-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.591331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1934811
• LogD (pH = 7.4): 0.54467195
• Log P: 1.7355684
• 摩尔折射率: 105.5132 cm^3
• 极化性: 39.53851 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: 1.2
• LOG S: -2.93
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6