N-butyl-4-{[(1-methylpiperidin-2-yl)methyl]amino}pyridine-2-carboxamide

• ChemBase编号: 538074
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(C(CNc2cc(C(=O)NCCCC)ncc2)CCCC1)C
• Canonical SMILES: CCCCNC(=O)c1nccc(c1)NCC1CCCCN1C
• InChI: InChI=1S/C17H28N4O/c1-3-4-9-19-17(22)16-12-14(8-10-18-16)20-13-15-7-5-6-11-21(15)2/h8,10,12,15H,3-7,9,11,13H2,1-2H3,(H,18,20)(H,19,22)
• InChIKey: DQZSUFGYTXIQOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-{[(1-methylpiperidin-2-yl)methyl]amino}pyridine-2-carboxamide
• IUPAC传统名: N-butyl-4-{[(1-methylpiperidin-2-yl)methyl]amino}pyridine-2-carboxamide
• 别名: N-butyl-4-{[(1-methyl-2-piperidinyl)methyl]amino}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.602988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1134979
• LogD (pH = 7.4): 0.61786175
• Log P: 1.9411949
• 摩尔折射率: 91.4029 cm^3
• 极化性: 34.457497 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: 2.91
• LOG S: -3.9
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7