3-(3-fluoro-4-methoxybenzoyl)-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 441430
• 分子式: C24H26FN3O2
• 平均质量: 407.4805432
• 单一同位素质量: 407.20090531
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C24H26FN3O2/c1-27-14-20(23(26-27)17-7-4-3-5-8-17)16-28-12-6-9-19(15-28)24(29)18-10-11-22(30-2)21(25)13-18/h3-5,7-8,10-11,13-14,19H,6,9,12,15-16H2,1-2H3
• InChIKey: WFSFYIOELMUTLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-methoxybenzoyl)-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(3-fluoro-4-methoxybenzoyl)-1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidine
• 别名: (3-fluoro-4-methoxyphenyl){1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7356306
• LogD (pH = 7.4): 3.5094821
• Log P: 4.3438663
• 摩尔折射率: 126.9929 cm^3
• 极化性: 45.343357 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
• Acid pKa: 16.454504

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.1
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5