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

• ChemBase编号: 747084
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: c1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H27FN4O2/c1-27(20-9-7-13-28(17-20)15-18-8-3-4-10-21(18)25)24(30)19-14-26-29(16-19)22-11-5-6-12-23(22)31-2/h3-6,8,10-12,14,16,20H,7,9,13,15,17H2,1-2H3
• InChIKey: QSXOOASHOFOBKO-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)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-(2-methoxyphenyl)-N-methylpyrazole-4-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8170494
• LogD (pH = 7.4): 3.3253129
• Log P: 3.5507696
• 摩尔折射率: 119.814 cm^3
• 极化性: 45.695034 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 4.32
• LOG S: -4.47
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5