N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,1-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 739292
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)n(ncc1)C
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)N(C(=O)c1ccnn1C)C
• InChI: InChI=1S/C18H23FN4O/c1-21(18(24)17-9-10-20-22(17)2)15-7-5-11-23(13-15)12-14-6-3-4-8-16(14)19/h3-4,6,8-10,15H,5,7,11-13H2,1-2H3
• InChIKey: QEPRILODALXPJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,1-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,2-dimethylpyrazole-3-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20387457
• LogD (pH = 7.4): 1.7309096
• Log P: 1.9704835
• 摩尔折射率: 103.77 cm^3
• 极化性: 34.68555 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.74
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4