3-(2,5-difluorobenzoyl)-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine

• ChemBase编号: 337405
• 分子式: C22H21F2N3O
• 平均质量: 381.4184464
• 单一同位素质量: 381.16526875
• SMILES: c1(C(=O)C2CN(Cc3ccc(n4nccc4)cc3)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)Cc1ccc(cc1)n1cccn1)F
• InChI: InChI=1S/C22H21F2N3O/c23-18-6-9-21(24)20(13-18)22(28)17-3-1-11-26(15-17)14-16-4-7-19(8-5-16)27-12-2-10-25-27/h2,4-10,12-13,17H,1,3,11,14-15H2
• InChIKey: QECSCMHZTSPKLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorobenzoyl)-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine
• IUPAC传统名: 3-(2,5-difluorobenzoyl)-1-{[4-(pyrazol-1-yl)phenyl]methyl}piperidine
• 别名: (2,5-difluorophenyl){1-[4-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.429784
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1094687
• LogD (pH = 7.4): 3.8082476
• Log P: 4.269122
• 摩尔折射率: 105.4402 cm^3
• 极化性: 40.04519 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -4.74
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5