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

• ChemBase编号: 792707
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cn1)C(=O)NCCC1CCCCN1C)CC
• InChI: InChI=1S/C18H30N4O/c1-4-22(5-2)17-10-9-15(14-20-17)18(23)19-12-11-16-8-6-7-13-21(16)3/h9-10,14,16H,4-8,11-13H2,1-3H3,(H,19,23)
• InChIKey: QYNWZNDRRNBRPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.616541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1333482
• LogD (pH = 7.4): 0.43820214
• Log P: 2.2347445
• 摩尔折射率: 96.8122 cm^3
• 极化性: 36.2977 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 3.54
• LOG S: -3.62
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4