2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-6-methylpyridine

• ChemBase编号: 768561
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(C1CN(Cc2nc(ccc2)C)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C20H24N2O2/c1-15-6-3-9-18(21-15)14-22-11-5-8-17(13-22)20(23)16-7-4-10-19(12-16)24-2/h3-4,6-7,9-10,12,17H,5,8,11,13-14H2,1-2H3
• InChIKey: HADIMDRPQFYOJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-6-methylpyridine
• IUPAC传统名: 2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-6-methylpyridine
• 别名: (3-methoxyphenyl){1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.348858
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1642048
• LogD (pH = 7.4): 2.570397
• Log P: 2.735398
• 摩尔折射率: 95.0213 cm^3
• 极化性: 37.05104 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 3.35
• LOG S: -2.73
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4