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

• ChemBase编号: 537041
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1c(C(=O)N)cncc1N1CCC(CC2OCCCC2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1cncc(n1)C(=O)N)CC1CCCCO1
• InChI: InChI=1S/C17H26N4O3/c18-16(23)14-10-19-11-15(20-14)21-6-4-17(12-22,5-7-21)9-13-3-1-2-8-24-13/h10-11,13,22H,1-9,12H2,(H2,18,23)
• InChIKey: NOTRINJURGOUBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(hydroxymethyl)-4-(oxan-2-ylmethyl)piperidin-1-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[4-(hydroxymethyl)-4-(oxan-2-ylmethyl)piperidin-1-yl]pyrazine-2-carboxamide
• 别名: 6-[4-(hydroxymethyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)piperidin-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.191421
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.19470307
• LogD (pH = 7.4): 0.19470452
• Log P: 0.19470392
• 摩尔折射率: 91.2262 cm^3
• 极化性: 34.518013 Å^3
• 极化表面积: 101.57 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: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.5
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 5