4-benzyl-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 687117
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)Cc2cnccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c27-19(13-17-7-4-10-22-14-17)25-11-8-18(9-12-25)20-23-24-21(28)26(20)15-16-5-2-1-3-6-16/h1-7,10,14,18H,8-9,11-13,15H2,(H,24,28)
• InChIKey: PPSAMJKASNHACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-[1-(3-pyridinylacetyl)-4-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.499122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6374403
• LogD (pH = 7.4): 1.7170119
• Log P: 1.7184783
• 摩尔折射率: 105.2374 cm^3
• 极化性: 40.263317 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.15
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5