6-ethyl-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 459206
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cc(C)c(n(c1=O)C)CC
• InChI: InChI=1S/C18H29N3O3/c1-4-16-13(2)11-15(18(24)20(16)3)17(23)19-8-10-21-9-6-5-7-14(21)12-22/h11,14,22H,4-10,12H2,1-3H3,(H,19,23)
• InChIKey: LRZSRHFPLXERMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-ethyl-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1,5-dimethyl-2-oxopyridine-3-carboxamide
• 别名: 6-ethyl-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.964845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.228741
• LogD (pH = 7.4): -0.45525527
• Log P: 0.4511466
• 摩尔折射率: 96.4839 cm^3
• 极化性: 36.512 Å^3
• 极化表面积: 72.88 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: 1.4
• LOG S: -2.84
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6