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

• ChemBase编号: 355097
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(c1c(cc(cc1)OC)C)C1CN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C21H26N2O2/c1-15-12-19(25-3)9-10-20(15)21(24)17-7-5-11-23(13-17)14-18-8-4-6-16(2)22-18/h4,6,8-10,12,17H,5,7,11,13-14H2,1-3H3
• InChIKey: KNNYDXSOUIECEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.77918
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6644788
• LogD (pH = 7.4): 3.07946
• Log P: 3.2488196
• 摩尔折射率: 100.0625 cm^3
• 极化性: 38.817207 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: 3.85
• LOG S: -3.06
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4