1-{1-[6-(6-methoxypyridin-3-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase编号: 434517
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2cnc(c3cnc(cc3)OC)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: COc1ccc(cn1)c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C22H27N3O3/c1-15(2)11-20(26)18-5-4-10-25(14-18)22(27)17-6-8-19(23-13-17)16-7-9-21(28-3)24-12-16/h6-9,12-13,15,18H,4-5,10-11,14H2,1-3H3
• InChIKey: SMMZXVVGIAGWHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(6-methoxypyridin-3-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{1-[6-(6-methoxypyridin-3-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-{1-[(6'-methoxy-2,3'-bipyridin-5-yl)carbonyl]piperidin-3-yl}-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.924664
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2956638
• LogD (pH = 7.4): 3.2965117
• Log P: 3.2965226
• 摩尔折射率: 107.7124 cm^3
• 极化性: 42.59611 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.55
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6