4-{[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]amino}-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 670525
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)C2CC2)CC(CNc2cc(C(=O)NC(C)C)ncc2)CCC1
• Canonical SMILES: CC(NC(=O)c1nccc(c1)NCC1CCCN(C1)C(=O)C1CC1)C
• InChI: InChI=1S/C19H28N4O2/c1-13(2)22-18(24)17-10-16(7-8-20-17)21-11-14-4-3-9-23(12-14)19(25)15-5-6-15/h7-8,10,13-15H,3-6,9,11-12H2,1-2H3,(H,20,21)(H,22,24)
• InChIKey: QDLGKPLLHNHGRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]amino}-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]amino}-N-isopropylpyridine-2-carboxamide
• 别名: 4-({[1-(cyclopropylcarbonyl)-3-piperidinyl]methyl}amino)-N-isopropyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.713226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9164521
• LogD (pH = 7.4): 0.99642444
• Log P: 0.9975553
• 摩尔折射率: 98.7061 cm^3
• 极化性: 37.105793 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6