3-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 359326
• 分子式: C24H21FN2O3
• 平均质量: 404.4335432
• 单一同位素质量: 404.15362076
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C24H21FN2O3/c25-22-14-18(10-11-21(22)17-6-2-1-3-7-17)23(28)19-8-4-12-26(15-19)24(29)20-9-5-13-27(30)16-20/h1-3,5-7,9-11,13-14,16,19H,4,8,12,15H2
• InChIKey: TUHITRLASYPNNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• 别名: (2-fluoro-4-biphenylyl){1-[(1-oxido-3-pyridinyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.218132
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5665905
• LogD (pH = 7.4): 2.5665934
• Log P: 2.5665934
• 摩尔折射率: 113.4828 cm^3
• 极化性: 43.28789 Å^3
• 极化表面积: 64.32 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -5.82
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4