1-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}naphthalen-2-ol

• ChemBase编号: 704135
• 分子式: C25H27NO4
• 平均质量: 405.48618
• 单一同位素质量: 405.19400835
• SMILES: c1(C(=O)C2CN(Cc3c4c(ccc3O)cccc4)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1c(O)ccc2c1cccc2
• InChI: InChI=1S/C25H27NO4/c1-29-19-10-11-21(24(14-19)30-2)25(28)18-7-5-13-26(15-18)16-22-20-8-4-3-6-17(20)9-12-23(22)27/h3-4,6,8-12,14,18,27H,5,7,13,15-16H2,1-2H3
• InChIKey: DHUQVYCEJLWCIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}naphthalen-2-ol
• IUPAC传统名: 1-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}naphthalen-2-ol
• 别名: (2,4-dimethoxyphenyl){1-[(2-hydroxy-1-naphthyl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 7.8482385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1290704
• LogD (pH = 7.4): 2.6563585
• Log P: 3.1435423
• 摩尔折射率: 118.0032 cm^3
• 极化性: 46.82449 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: 4.84
• LOG S: -3.87
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4