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

• ChemBase编号: 392897
• 分子式: C17H26ClN3O2
• 平均质量: 339.86024
• 单一同位素质量: 339.17135477
• SMILES: c1(c(=O)[nH]cc(c1)Cl)C(=O)NCCC1CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)CCNC(=O)c1cc(Cl)c[nH]c1=O)C
• InChI: InChI=1S/C17H26ClN3O2/c1-12(2)10-21-7-3-4-13(11-21)5-6-19-16(22)15-8-14(18)9-20-17(15)23/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: UXBPGOZILLXBEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.199513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7622201
• LogD (pH = 7.4): -0.93412185
• Log P: 0.7503199
• 摩尔折射率: 94.169 cm^3
• 极化性: 35.891384 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: 1.07
• LOG S: -2.59
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6