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

• ChemBase编号: 771805
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(N(C)C)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C16H26N4O/c1-19(2)15-8-7-13(12-18-15)16(21)17-10-9-14-6-4-5-11-20(14)3/h7-8,12,14H,4-6,9-11H2,1-3H3,(H,17,21)
• InChIKey: RIGQQFGZANSPRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.627307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8583347
• LogD (pH = 7.4): -0.27605703
• Log P: 1.5211287
• 摩尔折射率: 87.315 cm^3
• 极化性: 32.61377 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 2.63
• LOG S: -3.2
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4