1-[(2-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 596784
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCCC1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H25FN4O2/c1-30-20-11-6-17(21(24)15-20)16-27-13-3-2-5-22(27)23(29)26-18-7-9-19(10-8-18)28-14-4-12-25-28/h4,6-12,14-15,22H,2-3,5,13,16H2,1H3,(H,26,29)
• InChIKey: WZEZOBBGJSIURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-(2-fluoro-4-methoxybenzyl)-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.371228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0045385
• LogD (pH = 7.4): 3.9181936
• Log P: 3.9600995
• 摩尔折射率: 115.8912 cm^3
• 极化性: 44.047268 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 4.76
• LOG S: -4.64
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5