N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyrazine-2-carboxamide

• ChemBase编号: 480985
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: C(=O)(c1nccnc1)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1cnccn1)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C20H25FN4O/c1-24(20(26)19-14-22-9-10-23-19)15-16-6-11-25(12-7-16)13-8-17-4-2-3-5-18(17)21/h2-5,9-10,14,16H,6-8,11-13,15H2,1H3
• InChIKey: GDPAVISEAQOYER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyrazine-2-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyrazine-2-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0476087
• LogD (pH = 7.4): 0.69509184
• Log P: 1.8649869
• 摩尔折射率: 100.0971 cm^3
• 极化性: 37.92675 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.55
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6