3-(3-fluoro-4-methoxybenzoyl)-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine

• ChemBase编号: 589838
• 分子式: C24H26FN3O2
• 平均质量: 407.4805432
• 单一同位素质量: 407.20090531
• SMILES: n1(nccc1)c1cc(c(CN2CC(C(=O)c3cc(c(cc3)OC)F)CCC2)cc1)C
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C24H26FN3O2/c1-17-13-21(28-12-4-10-26-28)8-6-19(17)15-27-11-3-5-20(16-27)24(29)18-7-9-23(30-2)22(25)14-18/h4,6-10,12-14,20H,3,5,11,15-16H2,1-2H3
• InChIKey: XNZZRXRYLUGBHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-methoxybenzoyl)-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine
• IUPAC传统名: 3-(3-fluoro-4-methoxybenzoyl)-1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperidine
• 别名: (3-fluoro-4-methoxyphenyl){1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.45453
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6488993
• LogD (pH = 7.4): 3.408001
• Log P: 4.48217
• 摩尔折射率: 116.7282 cm^3
• 极化性: 44.665737 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: 4.84
• LOG S: -4.65
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5