2-methoxy-6-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 438464
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: C(=O)(C1CN(Cc2c(c(OC)ccc2)O)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cccc(c1O)OC
• InChI: InChI=1S/C21H25NO4/c1-25-18-9-3-6-15(12-18)20(23)16-8-5-11-22(13-16)14-17-7-4-10-19(26-2)21(17)24/h3-4,6-7,9-10,12,16,24H,5,8,11,13-14H2,1-2H3
• InChIKey: JWYSABMMTSUXPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-methoxy-6-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}phenol
• 别名: [1-(2-hydroxy-3-methoxybenzyl)-3-piperidinyl](3-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 9.353827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42694628
• LogD (pH = 7.4): 2.167999
• Log P: 2.9106984
• 摩尔折射率: 101.553 cm^3
• 极化性: 39.299168 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: 3.48
• LOG S: -2.79
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4