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

• ChemBase编号: 349367
• 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)C1CCN(C(=O)c2cc(ncc2)OC)CC1)c1ccccc1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c1-28-17-13-15(7-10-21-17)19(26)24-11-8-14(9-12-24)18-22-23-20(27)25(18)16-5-3-2-4-6-16/h2-7,10,13-14H,8-9,11-12H2,1H3,(H,23,27)
• InChIKey: BXAMFUFDZXPGGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.632316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1085296
• LogD (pH = 7.4): 2.106239
• Log P: 2.1085846
• 摩尔折射率: 103.1277 cm^3
• 极化性: 38.903194 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: 0.67
• LOG S: -2.54
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4