1-[(4-fluoro-3-methoxyphenyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 752761
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3cc(c(cc3)F)OC)CCC2)ccc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCCC(C1)C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H25FN4O2/c1-30-22-13-17(8-9-21(22)24)15-27-11-3-5-18(16-27)23(29)26-19-6-2-7-20(14-19)28-12-4-10-25-28/h2,4,6-10,12-14,18H,3,5,11,15-16H2,1H3,(H,26,29)
• InChIKey: KEKNIEFKMHPULN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluoro-3-methoxyphenyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(4-fluoro-3-methoxyphenyl)methyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(4-fluoro-3-methoxybenzyl)-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.757219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1209385
• LogD (pH = 7.4): 2.8909216
• Log P: 3.6488118
• 摩尔折射率: 116.1472 cm^3
• 极化性: 44.04972 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: 4.24
• LOG S: -5.08
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5