2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-6-methylpyridine

• ChemBase编号: 610893
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1(C(=O)C2CN(Cc3nc(ccc3)C)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C22H28N2O2/c1-15-11-19(12-16(2)22(15)26-4)21(25)18-8-6-10-24(13-18)14-20-9-5-7-17(3)23-20/h5,7,9,11-12,18H,6,8,10,13-14H2,1-4H3
• InChIKey: KWOMTBXAYOKOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-6-methylpyridine
• IUPAC传统名: 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-6-methylpyridine
• 别名: (4-methoxy-3,5-dimethylphenyl){1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.731024
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1041524
• LogD (pH = 7.4): 3.5666554
• Log P: 3.762241
• 摩尔折射率: 105.1037 cm^3
• 极化性: 40.5841 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: 4.35
• LOG S: -3.85
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4