3-methyl-1-{1-[6-(1H-pyrrol-2-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one

• ChemBase编号: 502029
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)c2cnc(c3[nH]ccc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1ccc[nH]1)C
• InChI: InChI=1S/C20H25N3O2/c1-14(2)11-19(24)16-5-4-10-23(13-16)20(25)15-7-8-18(22-12-15)17-6-3-9-21-17/h3,6-9,12,14,16,21H,4-5,10-11,13H2,1-2H3
• InChIKey: ZUHSATDTVGIOAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[6-(1H-pyrrol-2-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{1-[6-(1H-pyrrol-2-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• 别名: 3-methyl-1-(1-{[6-(1H-pyrrol-2-yl)pyridin-3-yl]carbonyl}piperidin-3-yl)butan-1-one

理论计算性质

JChem

• Acid pKa: 15.401401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.076583
• LogD (pH = 7.4): 3.077285
• Log P: 3.0772939
• 摩尔折射率: 97.7289 cm^3
• 极化性: 38.679153 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.8
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5