N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(morpholin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 433916
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(ncc(C(=O)NCCC2N(C)CCCC2)cc1)N1CCOCC1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H28N4O2/c1-21-9-3-2-4-16(21)7-8-19-18(23)15-5-6-17(20-14-15)22-10-12-24-13-11-22/h5-6,14,16H,2-4,7-13H2,1H3,(H,19,23)
• InChIKey: FDHKLVWAPMWYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(morpholin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(morpholin-4-yl)pyridine-3-carboxamide
• 别名: N-[2-(1-methyl-2-piperidinyl)ethyl]-6-(4-morpholinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.606604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.057037
• LogD (pH = 7.4): -0.4933468
• Log P: 1.3026282
• 摩尔折射率: 96.3895 cm^3
• 极化性: 36.26647 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.13
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5