5-methoxy-2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 446279
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: C(=O)(C1CN(Cc2c(cc(cc2)OC)O)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCCC(C1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C21H25NO4/c1-25-18-7-3-5-15(11-18)21(24)17-6-4-10-22(14-17)13-16-8-9-19(26-2)12-20(16)23/h3,5,7-9,11-12,17,23H,4,6,10,13-14H2,1-2H3
• InChIKey: REKMWRWPKPTDFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 5-methoxy-2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}phenol
• 别名: [1-(2-hydroxy-4-methoxybenzyl)-3-piperidinyl](3-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 8.067289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45299894
• LogD (pH = 7.4): 2.1668262
• Log P: 2.632792
• 摩尔折射率: 101.553 cm^3
• 极化性: 39.297657 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -3.6
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4