5-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 593747
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: C(=O)(c1ncc(nc1)C)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C17H27N5O/c1-13-10-19-16(11-18-13)17(23)20-14-4-3-7-22(12-14)15-5-8-21(2)9-6-15/h10-11,14-15H,3-9,12H2,1-2H3,(H,20,23)
• InChIKey: KQLUQABBZUQPNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]pyrazine-2-carboxamide
• 别名: 5-methyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.96531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9348426
• LogD (pH = 7.4): -2.3036215
• Log P: -0.359547
• 摩尔折射率: 90.6202 cm^3
• 极化性: 34.995575 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.95
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3