N-[(1-ethylpiperidin-3-yl)methyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 772330
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C18H29N3O2/c1-5-21-10-6-7-14(12-21)11-19-17(22)15-8-9-16(13(2)3)20(4)18(15)23/h8-9,13-14H,5-7,10-12H2,1-4H3,(H,19,22)
• InChIKey: GOYTVSIQCOXIGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-3-yl)methyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1-ethylpiperidin-3-yl)methyl]-6-isopropyl-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-[(1-ethylpiperidin-3-yl)methyl]-6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.666255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0842347
• LogD (pH = 7.4): -0.61840135
• Log P: 1.219854
• 摩尔折射率: 95.4688 cm^3
• 极化性: 35.884163 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.42
• LOG S: -2.74
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5