4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-4-oxobutanamide

• ChemBase编号: 480276
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CCC(=O)N)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)CCC(=O)N
• InChI: InChI=1S/C19H26N2O4/c1-12-9-15(10-13(2)19(12)25-3)18(24)14-5-4-8-21(11-14)17(23)7-6-16(20)22/h9-10,14H,4-8,11H2,1-3H3,(H2,20,22)
• InChIKey: YUSQQFOFDNDXRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-4-oxobutanamide
• IUPAC传统名: 4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-4-oxobutanamide
• 别名: 4-[3-(4-methoxy-3,5-dimethylbenzoyl)-1-piperidinyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.876571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2874125
• LogD (pH = 7.4): 1.2874126
• Log P: 1.2874126
• 摩尔折射率: 95.5654 cm^3
• 极化性: 36.553844 Å^3
• 极化表面积: 89.7 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.25
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5