3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-2-methylphenol

• ChemBase编号: 578876
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: C(=O)(N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1)c1c(c(O)ccc1)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C22H25NO5/c1-14-17(7-4-8-18(14)24)22(26)23-11-5-6-16(13-23)21(25)15-9-10-19(27-2)20(12-15)28-3/h4,7-10,12,16,24H,5-6,11,13H2,1-3H3
• InChIKey: KERNTEOITIDYOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-2-methylphenol
• IUPAC传统名: 3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-2-methylphenol
• 别名: (3,4-dimethoxyphenyl)[1-(3-hydroxy-2-methylbenzoyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 9.277337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1489367
• LogD (pH = 7.4): 3.143321
• Log P: 3.149009
• 摩尔折射率: 106.9233 cm^3
• 极化性: 40.54737 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.66
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5