4-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 571664
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: n1c(nccc1CN1CC(C(=O)c2cc(c(cc2)OC)F)CCC1)C(C)C
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C21H26FN3O2/c1-14(2)21-23-9-8-17(24-21)13-25-10-4-5-16(12-25)20(26)15-6-7-19(27-3)18(22)11-15/h6-9,11,14,16H,4-5,10,12-13H2,1-3H3
• InChIKey: AFJYMPIBZNNQPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}-2-isopropylpyrimidine
• 别名: (3-fluoro-4-methoxyphenyl){1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 16.453732
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6196055
• LogD (pH = 7.4): 3.5712388
• Log P: 3.617729
• 摩尔折射率: 103.2932 cm^3
• 极化性: 39.49648 Å^3
• 极化表面积: 55.32 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: 2.47
• LOG S: -3.01
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6