2-(methylamino)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]pyridine-3-carboxamide

• ChemBase编号: 693955
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(C(=O)NCCC(=O)N2CCC(CC2)C)c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)NCCC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C16H24N4O2/c1-12-6-10-20(11-7-12)14(21)5-9-19-16(22)13-4-3-8-18-15(13)17-2/h3-4,8,12H,5-7,9-11H2,1-2H3,(H,17,18)(H,19,22)
• InChIKey: NEQDFTUOHPINOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]pyridine-3-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]pyridine-3-carboxamide
• 别名: 2-(methylamino)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]nicotinamide (non-preferred name)

理论计算性质

JChem

• LogD (pH = 7.4): 1.0362079
• Log P: 1.0399162
• 摩尔折射率: 87.4737 cm^3
• 极化性: 32.31677 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.256584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.81819683

Provided by Chembridge

• Log P: 2.78
• LOG S: -3.79
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2