4-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-2,6-dimethoxyphenol

• ChemBase编号: 560699
• 分子式: C27H29NO4
• 平均质量: 431.52346
• 单一同位素质量: 431.20965841
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(Cc2cc(c(c(c2)OC)O)OC)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)C(=O)c2ccc3c4c2cccc4CC3)cc(c1O)OC
• InChI: InChI=1S/C27H29NO4/c1-31-23-13-17(14-24(32-2)27(23)30)15-28-12-4-6-20(16-28)26(29)22-11-10-19-9-8-18-5-3-7-21(22)25(18)19/h3,5,7,10-11,13-14,20,30H,4,6,8-9,12,15-16H2,1-2H3
• InChIKey: UMGNQHACORYUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-2,6-dimethoxyphenol
• IUPAC传统名: 4-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-2,6-dimethoxyphenol
• 别名: 1,2-dihydro-5-acenaphthylenyl[1-(4-hydroxy-3,5-dimethoxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 9.349282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.647164
• LogD (pH = 7.4): 4.343124
• Log P: 4.632633
• 摩尔折射率: 126.2834 cm^3
• 极化性: 49.624588 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: 4.73
• LOG S: -4.48
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4