N-(3-methoxypropyl)-4,6-dimethyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 819627
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(C(=O)N(C2CCN(CC2)C)CCCOC)c(=O)[nH]c(cc1C)C
• Canonical SMILES: COCCCN(C(=O)c1c(C)cc([nH]c1=O)C)C1CCN(CC1)C
• InChI: InChI=1S/C18H29N3O3/c1-13-12-14(2)19-17(22)16(13)18(23)21(8-5-11-24-4)15-6-9-20(3)10-7-15/h12,15H,5-11H2,1-4H3,(H,19,22)
• InChIKey: MTRLOJPHMOSXQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-4,6-dimethyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-4,6-dimethyl-N-(1-methylpiperidin-4-yl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(3-methoxypropyl)-4,6-dimethyl-N-(1-methyl-4-piperidinyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.035112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.14004
• LogD (pH = 7.4): -1.3877316
• Log P: -0.27026114
• 摩尔折射率: 97.1963 cm^3
• 极化性: 36.583702 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.33
• LOG S: -3.24
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6