N-[3-(3-carbamoylpiperidin-1-yl)propyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 478323
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCCNC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C18H28N4O3/c1-12-10-13(2)21(3)18(25)15(12)17(24)20-7-5-9-22-8-4-6-14(11-22)16(19)23/h10,14H,4-9,11H2,1-3H3,(H2,19,23)(H,20,24)
• InChIKey: HUVFJQSWVZOCEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-carbamoylpiperidin-1-yl)propyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(3-carbamoylpiperidin-1-yl)propyl]-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-{3-[3-(aminocarbonyl)piperidin-1-yl]propyl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.403759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1059966
• LogD (pH = 7.4): -2.6281934
• Log P: -0.80937177
• 摩尔折射率: 98.7709 cm^3
• 极化性: 37.11309 Å^3
• 极化表面积: 95.74 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: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.77
• 极化表面积: 97.43 Å^2
• 可自由旋转的化学键: 6