3-[2-(3-fluorophenyl)piperidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 661556
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C20H23FN2O2/c1-13-11-14(2)22(3)19(24)18(13)20(25)23-10-5-4-9-17(23)15-7-6-8-16(21)12-15/h6-8,11-12,17H,4-5,9-10H2,1-3H3
• InChIKey: BAQDQQDPNMHDPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-fluorophenyl)piperidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-(3-fluorophenyl)piperidine-1-carbonyl]-1,4,6-trimethylpyridin-2-one
• 别名: 3-{[2-(3-fluorophenyl)-1-piperidinyl]carbonyl}-1,4,6-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): 2.6909318
• LogD (pH = 7.4): 2.6909328
• Log P: 2.6909328
• 摩尔折射率: 97.3742 cm^3
• 极化性: 36.24405 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.04
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2