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

• ChemBase编号: 604502
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C20H23FN2O2/c1-14-4-11-18(19(24)22-14)20(25)23-12-2-3-16(13-23)6-5-15-7-9-17(21)10-8-15/h4,7-11,16H,2-3,5-6,12-13H2,1H3,(H,22,24)
• InChIKey: RLXRTQPSIOSZMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.751429
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8275666
• LogD (pH = 7.4): 2.827398
• Log P: 2.8275695
• 摩尔折射率: 97.6813 cm^3
• 极化性: 36.172386 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.64
• LOG S: -3.95
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4