3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-1-methyl-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 665818
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C21H25FN2O3/c1-14(2)19-9-8-18(20(25)23(19)3)21(26)24-12-10-17(11-13-24)27-16-6-4-15(22)5-7-16/h4-9,14,17H,10-13H2,1-3H3
• InChIKey: YQMRSRFDYICYAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-1-methyl-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-6-isopropyl-1-methylpyridin-2-one
• 别名: 3-{[4-(4-fluorophenoxy)-1-piperidinyl]carbonyl}-6-isopropyl-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3526711
• LogD (pH = 7.4): 2.3526716
• Log P: 2.3526716
• 摩尔折射率: 103.6472 cm^3
• 极化性: 38.782238 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.19
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4