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

• ChemBase编号: 499419
• 分子式: C24H22N2O3
• 平均质量: 386.44308
• 单一同位素质量: 386.16304257
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H22N2O3/c27-23(20-12-10-19(11-13-20)18-6-2-1-3-7-18)21-8-4-14-25(16-21)24(28)22-9-5-15-26(29)17-22/h1-3,5-7,9-13,15,17,21H,4,8,14,16H2
• InChIKey: RLDHGUNSFNVQIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.382906
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4238887
• LogD (pH = 7.4): 2.4238913
• Log P: 2.4238913
• 摩尔折射率: 113.2664 cm^3
• 极化性: 43.643814 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: 2.74
• LOG S: -5.4
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4