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

• ChemBase编号: 328164
• 分子式: C25H25FN2O3
• 平均质量: 420.4760032
• 单一同位素质量: 420.18492089
• SMILES: c1(C(=O)N2CC(Cc3ccc(F)cc3)(CO)CCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc([nH]c1=O)c1ccccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H25FN2O3/c26-20-9-7-18(8-10-20)15-25(17-29)13-4-14-28(16-25)24(31)21-11-12-22(27-23(21)30)19-5-2-1-3-6-19/h1-3,5-12,29H,4,13-17H2,(H,27,30)
• InChIKey: KINCYSMPCMVWJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109152
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.576052
• LogD (pH = 7.4): 2.5753114
• Log P: 2.5760622
• 摩尔折射率: 119.1171 cm^3
• 极化性: 44.68427 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.29
• LOG S: -6.05
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5