3-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-1,5,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 347771
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1cc(C)c(n(c1=O)C)C)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C22H27FN2O2/c1-15-13-19(21(26)24(3)16(15)2)22(27)25-12-6-7-17(14-25)10-11-18-8-4-5-9-20(18)23/h4-5,8-9,13,17H,6-7,10-12,14H2,1-3H3
• InChIKey: KGOZSSIYYDMGET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-1,5,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-1,5,6-trimethylpyridin-2-one
• 别名: 3-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-1,5,6-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): 3.2946055
• LogD (pH = 7.4): 3.2946067
• Log P: 3.2946067
• 摩尔折射率: 106.86 cm^3
• 极化性: 39.850517 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.96
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4