3-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 775825
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C21H25FN2O2/c1-14-12-15(2)23(3)20(25)19(14)21(26)24-10-8-17(9-11-24)13-16-4-6-18(22)7-5-16/h4-7,12,17H,8-11,13H2,1-3H3
• InChIKey: JMUXSGROZCERLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1,4,6-trimethylpyridin-2-one
• 别名: 3-{[4-(4-fluorobenzyl)-1-piperidinyl]carbonyl}-1,4,6-trimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7720835
• LogD (pH = 7.4): 2.7720842
• Log P: 2.7720845
• 摩尔折射率: 102.336 cm^3
• 极化性: 38.010036 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.45
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3