N-[(5-methylpyrazin-2-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide

• ChemBase编号: 547201
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1c(cnc(c1)C)CNC(=O)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H26N4O/c1-3-6-20-7-4-14(5-8-20)9-16(21)19-12-15-11-17-13(2)10-18-15/h10-11,14H,3-9,12H2,1-2H3,(H,19,21)
• InChIKey: ZLQILFRIKVJTHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.374914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0906286
• LogD (pH = 7.4): -1.6925203
• Log P: 0.24991572
• 摩尔折射率: 83.3047 cm^3
• 极化性: 32.55975 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 0.73
• LOG S: -1.94
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6