1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 367948
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)CCCc1cn[nH]c1
• InChI: InChI=1S/C22H29N3O3/c1-15-10-19(11-16(2)22(15)28-3)21(27)18-7-5-9-25(14-18)20(26)8-4-6-17-12-23-24-13-17/h10-13,18H,4-9,14H2,1-3H3,(H,23,24)
• InChIKey: LBYDQUHWNVOUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: (4-methoxy-3,5-dimethylphenyl){1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 14.316095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2970097
• LogD (pH = 7.4): 3.2971518
• Log P: 3.2971537
• 摩尔折射率: 110.4612 cm^3
• 极化性: 41.727333 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.87
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7