2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}-4-methoxy-3,5-dimethylpyridine

• ChemBase编号: 786335
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: c1(c(ncc(c1OC)C)CN1CC(C(=O)c2cc(c(cc2)OC)F)CCC1)C
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C22H27FN2O3/c1-14-11-24-19(15(2)22(14)28-4)13-25-9-5-6-17(12-25)21(26)16-7-8-20(27-3)18(23)10-16/h7-8,10-11,17H,5-6,9,12-13H2,1-4H3
• InChIKey: NUBUMWHNFTZGON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}-4-methoxy-3,5-dimethylpyridine
• IUPAC传统名: 2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}-4-methoxy-3,5-dimethylpyridine
• 别名: (3-fluoro-4-methoxyphenyl){1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 16.45373
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.245267
• LogD (pH = 7.4): 3.4759488
• Log P: 3.6159015
• 摩尔折射率: 107.1918 cm^3
• 极化性: 40.989883 Å^3
• 极化表面积: 51.66 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: 3.56
• LOG S: -4.05
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6