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

• ChemBase编号: 551720
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2ncccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccn1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H21N5O2/c26-19(17-8-4-5-11-21-17)24-12-9-16(10-13-24)18-22-23-20(27)25(18)14-15-6-2-1-3-7-15/h1-8,11,16H,9-10,12-14H2,(H,23,27)
• InChIKey: BGKYJLLQHLFGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(pyridine-2-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(pyridine-2-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-[1-(2-pyridinylcarbonyl)-4-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.499121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1241436
• LogD (pH = 7.4): 2.1238434
• Log P: 2.1241632
• 摩尔折射率: 100.814 cm^3
• 极化性: 38.219494 Å^3
• 极化表面积: 77.9 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: 4
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.01
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4