4-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 837932
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C21H25FN4O2/c22-18-3-5-19(6-4-18)23-12-14-24(15-13-23)20-2-1-9-25(16-20)21(27)17-7-10-26(28)11-8-17/h3-8,10-11,20H,1-2,9,12-16H2
• InChIKey: ZVSPPOWSITUWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• 别名: 1-(4-fluorophenyl)-4-[1-(1-oxidoisonicotinoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.70046234
• LogD (pH = 7.4): 0.875772
• Log P: 1.1585597
• 摩尔折射率: 108.0805 cm^3
• 极化性: 39.783318 Å^3
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -3.83
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 3