2-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-3-ol

• ChemBase编号: 664117
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: C(=O)(c1ncccc1O)N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1ncccc1O
• InChI: InChI=1S/C21H25FN4O2/c22-16-5-7-17(8-6-16)24-11-13-25(14-12-24)18-3-2-10-26(15-18)21(28)20-19(27)4-1-9-23-20/h1,4-9,18,27H,2-3,10-15H2
• InChIKey: ODDBTPHOJWKXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-3-ol
• IUPAC传统名: 2-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-3-ol
• 别名: 2-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.7490854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.425008
• LogD (pH = 7.4): 2.6968765
• Log P: 2.6129093
• 摩尔折射率: 106.3771 cm^3
• 极化性: 39.932465 Å^3
• 极化表面积: 59.91 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: 1
• Log P: 2.26
• LOG S: -3.93
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3