3-(5-fluoro-2-methoxybenzoyl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine

• ChemBase编号: 750587
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: c1(C(=O)C2CN(Cc3cc(n4nccc4)ccc3)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cccc(c1)n1cccn1)F
• InChI: InChI=1S/C23H24FN3O2/c1-29-22-9-8-19(24)14-21(22)23(28)18-6-3-11-26(16-18)15-17-5-2-7-20(13-17)27-12-4-10-25-27/h2,4-5,7-10,12-14,18H,3,6,11,15-16H2,1H3
• InChIKey: NLCNLQRCXGNIJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methoxybenzoyl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine
• IUPAC传统名: 3-(5-fluoro-2-methoxybenzoyl)-1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidine
• 别名: (5-fluoro-2-methoxyphenyl){1-[3-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.763493
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5758728
• LogD (pH = 7.4): 3.3297632
• Log P: 3.9687488
• 摩尔折射率: 111.687 cm^3
• 极化性: 42.90379 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.36
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5