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

• ChemBase编号: 818012
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(C(=O)N(C2CCN(CC2)C)CCCOC)c[nH]c(=O)cc1
• Canonical SMILES: COCCCN(C(=O)c1ccc(=O)[nH]c1)C1CCN(CC1)C
• InChI: InChI=1S/C16H25N3O3/c1-18-9-6-14(7-10-18)19(8-3-11-22-2)16(21)13-4-5-15(20)17-12-13/h4-5,12,14H,3,6-11H2,1-2H3,(H,17,20)
• InChIKey: QICASRQUHJLVIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.590506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7375894
• LogD (pH = 7.4): -1.985416
• Log P: -0.86788434
• 摩尔折射率: 87.0201 cm^3
• 极化性: 32.90776 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: -0.85
• LOG S: -2.03
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6