6-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]pyrazine-2-carboxamide

• ChemBase编号: 553788
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: n1c(C(=O)N)cncc1N1CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C15H24N4O3/c1-22-7-3-5-15(11-20)4-2-6-19(10-15)13-9-17-8-12(18-13)14(16)21/h8-9,20H,2-7,10-11H2,1H3,(H2,16,21)
• InChIKey: UOKFZVOAXQCJRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]pyrazine-2-carboxamide
• 别名: 6-[3-(hydroxymethyl)-3-(3-methoxypropyl)-1-piperidinyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.19057
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.114954
• LogD (pH = 7.4): -0.114952564
• Log P: -0.11495316
• 摩尔折射率: 83.861 cm^3
• 极化性: 31.569979 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.8
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 7