1-[(2-chloro-6-fluorophenyl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 561132
• 分子式: C22H22ClFN4O
• 平均质量: 412.8876832
• 单一同位素质量: 412.14661724
• SMILES: c1(CN2CCC(C(=O)Nc3ccc(n4nccc4)cc3)CC2)c(F)cccc1Cl
• Canonical SMILES: O=C(C1CCN(CC1)Cc1c(F)cccc1Cl)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H22ClFN4O/c23-20-3-1-4-21(24)19(20)15-27-13-9-16(10-14-27)22(29)26-17-5-7-18(8-6-17)28-12-2-11-25-28/h1-8,11-12,16H,9-10,13-15H2,(H,26,29)
• InChIKey: PLPYNPXCVVFPEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-N-[4-(pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(2-chloro-6-fluorobenzyl)-N-[4-(1H-pyrazol-1-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.208531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5479245
• LogD (pH = 7.4): 4.040306
• Log P: 4.25462
• 摩尔折射率: 114.6428 cm^3
• 极化性: 43.407253 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 4.29
• LOG S: -5.54
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5