N-({1-[(2E)-2-methylpent-2-en-1-yl]piperidin-4-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 554394
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(C(=O)NCC2CCN(C/C(=C/CC)/C)CC2)c[nH]c(=O)cc1
• Canonical SMILES: CC/C=C(/CN1CCC(CC1)CNC(=O)c1ccc(=O)[nH]c1)\C
• InChI: InChI=1S/C18H27N3O2/c1-3-4-14(2)13-21-9-7-15(8-10-21)11-20-18(23)16-5-6-17(22)19-12-16/h4-6,12,15H,3,7-11,13H2,1-2H3,(H,19,22)(H,20,23)/b14-4+
• InChIKey: CUYZLESGLSIDKG-LNKIKWGQSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2E)-2-methylpent-2-en-1-yl]piperidin-4-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({1-[(2E)-2-methylpent-2-en-1-yl]piperidin-4-yl}methyl)-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-({1-[(2E)-2-methylpent-2-en-1-yl]piperidin-4-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.604023
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.110495
• LogD (pH = 7.4): -0.5975726
• Log P: 1.0168024
• 摩尔折射率: 94.7517 cm^3
• 极化性: 35.642887 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.74
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6