1-[3-(2-methoxybenzoyl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 348912
• 分子式: C24H29NO6
• 平均质量: 427.49016
• 单一同位素质量: 427.19948765
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1cc(CC(=O)N2CCCC(C2)C(=O)c2ccccc2OC)cc(c1OC)OC
• InChI: InChI=1S/C24H29NO6/c1-28-19-10-6-5-9-18(19)23(27)17-8-7-11-25(15-17)22(26)14-16-12-20(29-2)24(31-4)21(13-16)30-3/h5-6,9-10,12-13,17H,7-8,11,14-15H2,1-4H3
• InChIKey: HSUNOAJMJBRHFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methoxybenzoyl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[3-(2-methoxybenzoyl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: (2-methoxyphenyl){1-[(3,4,5-trimethoxyphenyl)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.925271
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6039758
• LogD (pH = 7.4): 2.6039758
• Log P: 2.6039758
• 摩尔折射率: 116.879 cm^3
• 极化性: 45.27679 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.08
• LOG S: -3.45
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 4