3-{[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]methyl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 366373
• 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)CC1CCN(C(=O)c2ncccc2O)CC1)c1ccccc1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c26-16-7-4-10-21-18(16)19(27)24-11-8-14(9-12-24)13-17-22-23-20(28)25(17)15-5-2-1-3-6-15/h1-7,10,14,26H,8-9,11-13H2,(H,23,28)
• InChIKey: JRSZBKBPSWMHRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]methyl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]methyl}-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-({1-[(3-hydroxypyridin-2-yl)carbonyl]piperidin-4-yl}methyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 7.5200768
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5886033
• LogD (pH = 7.4): 2.3538742
• Log P: 2.5926847
• 摩尔折射率: 102.535 cm^3
• 极化性: 38.837776 Å^3
• 极化表面积: 98.13 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: 2
• Log P: 2.16
• LOG S: -3.81
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4