5-chloro-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 739479
• 分子式: C16H24ClN3O2
• 平均质量: 325.83366
• 单一同位素质量: 325.1557047
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCC1CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)c1c[nH]c(=O)c(c1)Cl)C
• InChI: InChI=1S/C16H24ClN3O2/c1-11(2)9-20-5-3-4-12(10-20)7-18-15(21)13-6-14(17)16(22)19-8-13/h6,8,11-12H,3-5,7,9-10H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: BMFIQSTWAKAHBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[(1-isobutylpiperidin-3-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.146451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1308048
• LogD (pH = 7.4): -1.0456872
• Log P: 0.50884044
• 摩尔折射率: 89.4692 cm^3
• 极化性: 34.062653 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.15
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5