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

• ChemBase编号: 721128
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: C(=O)(c1ncc(nc1)C)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C19H23FN4O/c1-14-10-22-18(11-21-14)19(25)23(2)16-7-5-9-24(13-16)12-15-6-3-4-8-17(15)20/h3-4,6,8,10-11,16H,5,7,9,12-13H2,1-2H3
• InChIKey: LILDCHXUNWDYNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.05367493
• LogD (pH = 7.4): 1.5118122
• Log P: 1.704498
• 摩尔折射率: 94.8948 cm^3
• 极化性: 36.08541 Å^3
• 极化表面积: 49.33 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: 2.14
• LOG S: -2.59
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4