N-(2H-1,3-benzodioxol-5-ylmethyl)-6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 565925
• 分子式: C27H26F3N3O5
• 平均质量: 529.5076496
• 单一同位素质量: 529.18245561
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H26F3N3O5/c28-27(29,30)19-3-1-2-18(13-19)26(36)8-10-33(11-9-26)15-20-5-6-21(25(35)32-20)24(34)31-14-17-4-7-22-23(12-17)38-16-37-22/h1-7,12-13,36H,8-11,14-16H2,(H,31,34)(H,32,35)
• InChIKey: UDDMYZRDULGDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}methyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.169128
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.19177254
• LogD (pH = 7.4): 1.7796665
• Log P: 2.0766041
• 摩尔折射率: 134.5078 cm^3
• 极化性: 50.050438 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.94
• LOG S: -6.59
• 极化表面积: 103.89 Å^2
• 可自由旋转的化学键: 6