2-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-5-methylphenol

• ChemBase编号: 413354
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: C(=O)(c1c(cc(cc1)C)O)N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C22H25NO5/c1-14-6-8-17(18(24)11-14)22(26)23-10-4-5-16(13-23)21(25)15-7-9-19(27-2)20(12-15)28-3/h6-9,11-12,16,24H,4-5,10,13H2,1-3H3
• InChIKey: CDTBPRPYXWQWBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-5-methylphenol
• IUPAC传统名: 2-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-5-methylphenol
• 别名: (3,4-dimethoxyphenyl)[1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 8.27783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7982903
• LogD (pH = 7.4): 3.7453823
• Log P: 3.7990088
• 摩尔折射率: 106.9233 cm^3
• 极化性: 40.54767 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: 2.98
• LOG S: -3.96
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5