N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 615838
• 分子式: C16H23ClN4O3
• 平均质量: 354.83182
• 单一同位素质量: 354.1458683
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C16H23ClN4O3/c1-9-12(16(24)20-10(2)13(9)17)15(23)19-5-7-21-6-3-4-11(8-21)14(18)22/h11H,3-8H2,1-2H3,(H2,18,22)(H,19,23)(H,20,24)
• InChIKey: FOTWWTDJXWPFQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-5-chloro-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.695873
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.3912723
• LogD (pH = 7.4): -1.6301814
• Log P: -0.75499594
• 摩尔折射率: 93.725 cm^3
• 极化性: 35.32345 Å^3
• 极化表面积: 104.53 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: 4
• 质子供体: 3
• Log P: -0.89
• LOG S: -2.34
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 5