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

• ChemBase编号: 563050
• 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[nH]c(c1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)C)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN4O/c1-13-10-17(21-20-13)18(24)22(2)15-7-5-9-23(12-15)11-14-6-3-4-8-16(14)19/h3-4,6,8,10,15H,5,7,9,11-12H2,1-2H3,(H,20,21)
• InChIKey: HEEPNDMDBQMXBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.899742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8075036
• LogD (pH = 7.4): 2.2985487
• Log P: 2.512218
• 摩尔折射率: 93.4542 cm^3
• 极化性: 34.689827 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.5
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4