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

• ChemBase编号: 395738
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(c2cc(C(=O)NCCCN3CCOCC3)ncc2)C(C)CCCC1
• Canonical SMILES: O=C(c1nccc(c1)N1CCCCC1C)NCCCN1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c1-16-5-2-3-10-23(16)17-6-8-20-18(15-17)19(24)21-7-4-9-22-11-13-25-14-12-22/h6,8,15-16H,2-5,7,9-14H2,1H3,(H,21,24)
• InChIKey: HAAKHYFLRMVFHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5834465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.03302918
• LogD (pH = 7.4): 1.3243941
• Log P: 1.4508289
• 摩尔折射率: 100.4526 cm^3
• 极化性: 38.107292 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.77
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6