1-(furan-2-ylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 594799
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C1(C(=O)NCc2ncc(nc2)C)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H22N4O2/c1-13-8-19-15(9-18-13)10-20-17(22)14-4-2-6-21(11-14)12-16-5-3-7-23-16/h3,5,7-9,14H,2,4,6,10-12H2,1H3,(H,20,22)
• InChIKey: HDQGJJFUMVUJIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[(5-methyl-2-pyrazinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.532929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7781718
• LogD (pH = 7.4): -1.0325667
• Log P: 0.122611105
• 摩尔折射率: 86.3065 cm^3
• 极化性: 33.501766 Å^3
• 极化表面积: 71.26 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: 1
• Log P: -0.01
• LOG S: -2.79
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5