6-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxamide

• ChemBase编号: 819299
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(C(=O)N)cncc1N1CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1cncc(n1)C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O2/c19-17(24)15-11-20-12-16(21-15)22-8-6-18(13-23,7-9-22)10-14-4-2-1-3-5-14/h1-5,11-12,23H,6-10,13H2,(H2,19,24)
• InChIKey: XKISNURMUXNWLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxamide
• 别名: 6-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.191341
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.211926
• LogD (pH = 7.4): 1.2119274
• Log P: 1.2119268
• 摩尔折射率: 92.8291 cm^3
• 极化性: 34.823368 Å^3
• 极化表面积: 92.34 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: 2
• Log P: 2.3
• LOG S: -3.54
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5