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

• ChemBase编号: 862771
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: n1(nccc1)c1ccc(NC(=O)C2CCN(Cc3c(cc(cc3)F)OC)CC2)cc1
• Canonical SMILES: COc1cc(F)ccc1CN1CCC(CC1)C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H25FN4O2/c1-30-22-15-19(24)4-3-18(22)16-27-13-9-17(10-14-27)23(29)26-20-5-7-21(8-6-20)28-12-2-11-25-28/h2-8,11-12,15,17H,9-10,13-14,16H2,1H3,(H,26,29)
• InChIKey: OEGXEZHLEMPXLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.208531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2930161
• LogD (pH = 7.4): 3.0037823
• Log P: 3.4929042
• 摩尔折射率: 116.3012 cm^3
• 极化性: 44.04777 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: 3.64
• LOG S: -5.22
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5