3-methyl-1-{1-[6-(1H-pyrazol-3-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one

• ChemBase编号: 441926
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)c2cnc(c3n[nH]cc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1n[nH]cc1)C
• InChI: InChI=1S/C19H24N4O2/c1-13(2)10-18(24)15-4-3-9-23(12-15)19(25)14-5-6-16(20-11-14)17-7-8-21-22-17/h5-8,11,13,15H,3-4,9-10,12H2,1-2H3,(H,21,22)
• InChIKey: ORUOAIFRXLHRKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[6-(1H-pyrazol-3-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{1-[6-(1H-pyrazol-3-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• 别名: 3-methyl-1-(1-{[6-(1H-pyrazol-3-yl)pyridin-3-yl]carbonyl}piperidin-3-yl)butan-1-one

理论计算性质

JChem

• Acid pKa: 13.9169445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7674236
• LogD (pH = 7.4): 2.7674427
• Log P: 2.767443
• 摩尔折射率: 96.408 cm^3
• 极化性: 37.78849 Å^3
• 极化表面积: 78.95 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: 0.88
• LOG S: -2.43
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5