3-[3-(2-fluorophenoxymethyl)piperidine-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 555802
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: c1(C(=O)N2CC(COc3c(F)cccc3)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C20H23FN2O3/c1-13-10-16(19(24)22-14(13)2)20(25)23-9-5-6-15(11-23)12-26-18-8-4-3-7-17(18)21/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,22,24)
• InChIKey: MOPGHTSZZWNZJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenoxymethyl)piperidine-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(2-fluorophenoxymethyl)piperidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-({3-[(2-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-5,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.987017
• LogD (pH = 7.4): 1.9869231
• Log P: 1.9870191
• 摩尔折射率: 98.7561 cm^3
• 极化性: 36.947857 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.24
• LOG S: -3.73
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4