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

• ChemBase编号: 452694
• 分子式: C26H25F3N4O4
• 平均质量: 514.4963096
• 单一同位素质量: 514.18278996
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCN(c2cc(C(F)(F)F)ccc2)CC1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCN(CC1)c1cccc(c1)C(F)(F)F)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H25F3N4O4/c27-26(28,29)18-2-1-3-20(13-18)33-10-8-32(9-11-33)15-19-5-6-21(25(35)31-19)24(34)30-14-17-4-7-22-23(12-17)37-16-36-22/h1-7,12-13H,8-11,14-16H2,(H,30,34)(H,31,35)
• InChIKey: YHRQWHMGBNKIIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.167275
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5845828
• LogD (pH = 7.4): 2.7614293
• Log P: 2.8485427
• 摩尔折射率: 132.8299 cm^3
• 极化性: 48.720737 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 2.61
• LOG S: -5.81
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6