N-[2-(1-methylpiperidin-2-yl)ethyl]-6-[(prop-2-en-1-yl)amino]pyridine-3-carboxamide

• ChemBase编号: 759199
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(NCC=C)cc1
• Canonical SMILES: C=CCNc1ccc(cn1)C(=O)NCCC1CCCCN1C
• InChI: InChI=1S/C17H26N4O/c1-3-10-18-16-8-7-14(13-20-16)17(22)19-11-9-15-6-4-5-12-21(15)2/h3,7-8,13,15H,1,4-6,9-12H2,2H3,(H,18,20)(H,19,22)
• InChIKey: CRIAKINDFOGEBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.634825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7790793
• LogD (pH = 7.4): -0.18061115
• Log P: 1.6171126
• 摩尔折射率: 92.2429 cm^3
• 极化性: 34.21519 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -3.4
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7