3-[1-(2-methoxypyridine-4-carbonyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 332541
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2cc(ncc2)OC)CCC1)c1ccccc1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c1-28-17-12-14(9-10-21-17)19(26)24-11-5-6-15(13-24)18-22-23-20(27)25(18)16-7-3-2-4-8-16/h2-4,7-10,12,15H,5-6,11,13H2,1H3,(H,23,27)
• InChIKey: NAIUCDSATQTKKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxypyridine-4-carbonyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2-methoxypyridine-4-carbonyl)piperidin-3-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-[1-(2-methoxyisonicotinoyl)piperidin-3-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.253834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2643957
• LogD (pH = 7.4): 2.2589102
• Log P: 2.264492
• 摩尔折射率: 102.9737 cm^3
• 极化性: 38.903183 Å^3
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.57
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4