N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 766928
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: n1(ncc(c1)C(=O)NC1CN(Cc2c(F)cccc2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C23H25FN4O2/c1-30-22-11-5-4-10-21(22)28-15-18(13-25-28)23(29)26-19-8-6-12-27(16-19)14-17-7-2-3-9-20(17)24/h2-5,7,9-11,13,15,19H,6,8,12,14,16H2,1H3,(H,26,29)
• InChIKey: WVBVTSHHRCNTKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.398246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7940724
• LogD (pH = 7.4): 3.1744044
• Log P: 3.3270936
• 摩尔折射率: 114.9173 cm^3
• 极化性: 43.85502 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: 4.29
• LOG S: -5.06
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5