2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 744389
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O3/c1-26-19-12-22-17(11-18(19)24)20(25)23-10-2-3-15(13-23)5-4-14-6-8-16(21)9-7-14/h6-9,11-12,15H,2-5,10,13H2,1H3,(H,22,24)
• InChIKey: RFAUAXCHNFOHDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-methoxy-1H-pyridin-4-one
• 别名: 2-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-5-methoxy-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.2482815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7886982
• LogD (pH = 7.4): 2.7829509
• Log P: 2.7887728
• 摩尔折射率: 99.3829 cm^3
• 极化性: 36.88791 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.21
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5