5-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyrazine-2-carboxamide

• ChemBase编号: 532240
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)c1ncc(nc1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnc(cn1)C)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-16-14-22-19(15-21-16)20(25)24(18-9-11-23(2)12-10-18)13-8-17-6-4-3-5-7-17/h3-7,14-15,18H,8-13H2,1-2H3
• InChIKey: FRMREHNXLRFVTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyrazine-2-carboxamide
• 别名: 5-methyl-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3765318
• LogD (pH = 7.4): 0.3909838
• Log P: 1.3930544
• 摩尔折射率: 99.6542 cm^3
• 极化性: 38.267204 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.48
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5