2-[3-(3-methoxybenzoyl)piperidin-1-yl]pyridine-4-carbonitrile

• ChemBase编号: 330903
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: N1(c2nccc(C#N)c2)CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)c1nccc(c1)C#N
• InChI: InChI=1S/C19H19N3O2/c1-24-17-6-2-4-15(11-17)19(23)16-5-3-9-22(13-16)18-10-14(12-20)7-8-21-18/h2,4,6-8,10-11,16H,3,5,9,13H2,1H3
• InChIKey: OOQOBMAELSBQTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-methoxybenzoyl)piperidin-1-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[3-(3-methoxybenzoyl)piperidin-1-yl]pyridine-4-carbonitrile
• 别名: 2-[3-(3-methoxybenzoyl)piperidin-1-yl]isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.120842
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1396248
• LogD (pH = 7.4): 3.1397552
• Log P: 3.139757
• 摩尔折射率: 92.873 cm^3
• 极化性: 34.883125 Å^3
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.07
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 4