6-(methylamino)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 542397
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(NC)cc1
• Canonical SMILES: CNc1ccc(cn1)C(=O)NCCC1CCCCN1C
• InChI: InChI=1S/C15H24N4O/c1-16-14-7-6-12(11-18-14)15(20)17-9-8-13-5-3-4-10-19(13)2/h6-7,11,13H,3-5,8-10H2,1-2H3,(H,16,18)(H,17,20)
• InChIKey: DJRCUTQNHGVPRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methylamino)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(methylamino)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-(methylamino)-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.647893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5280118
• LogD (pH = 7.4): -0.9127255
• Log P: 0.8858629
• 摩尔折射率: 83.0802 cm^3
• 极化性: 30.773035 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 2.3
• LOG S: -2.73
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4