4-benzyl-3-{1-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 438396
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CC2=CCNCC2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)CC1=CCNCC1
• InChI: InChI=1S/C21H27N5O2/c27-19(14-16-6-10-22-11-7-16)25-12-8-18(9-13-25)20-23-24-21(28)26(20)15-17-4-2-1-3-5-17/h1-6,18,22H,7-15H2,(H,24,28)
• InChIKey: UEGLCCCHUWRBPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-{1-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-{1-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-[1-(1,2,3,6-tetrahydropyridin-4-ylacetyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.550525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0407703
• LogD (pH = 7.4): -1.0167398
• Log P: 0.8929213
• 摩尔折射率: 108.3751 cm^3
• 极化性: 41.331985 Å^3
• 极化表面积: 77.04 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: 2
• Log P: 0.96
• LOG S: -2.8
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5