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

• ChemBase编号: 838524
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCCC(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C23H29FN2O2/c1-4-26-17(3)14-16(2)21(23(26)28)22(27)25-13-7-8-18(15-25)11-12-19-9-5-6-10-20(19)24/h5-6,9-10,14,18H,4,7-8,11-13,15H2,1-3H3
• InChIKey: RSMMLZHORPAGEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6514134
• LogD (pH = 7.4): 3.6514146
• Log P: 3.6514146
• 摩尔折射率: 111.6086 cm^3
• 极化性: 41.689747 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.51
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5