4-(5-methylpyridin-2-yl)-1-(3,4,5-trimethoxybenzoyl)piperidin-4-ol

• ChemBase编号: 771831
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C21H26N2O5/c1-14-5-6-18(22-13-14)21(25)7-9-23(10-8-21)20(24)15-11-16(26-2)19(28-4)17(12-15)27-3/h5-6,11-13,25H,7-10H2,1-4H3
• InChIKey: GMZVZZQZIZUCLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-(3,4,5-trimethoxybenzoyl)piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-(3,4,5-trimethoxybenzoyl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-(3,4,5-trimethoxybenzoyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.327535
• LogD (pH = 7.4): 1.4443917
• Log P: 1.4461251
• 摩尔折射率: 105.0582 cm^3
• 极化性: 40.299843 Å^3
• 极化表面积: 81.12 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: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.8
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 5