1-cyclopentyl-4-[2-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one

• ChemBase编号: 426094
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)c2c(c3ncn[nH]3)cccc2)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)C(=O)c1ccccc1c1ncn[nH]1
• InChI: InChI=1S/C18H21N5O2/c24-16-11-22(9-10-23(16)13-5-1-2-6-13)18(25)15-8-4-3-7-14(15)17-19-12-20-21-17/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,19,20,21)
• InChIKey: XBDPXSJUHLYQDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[2-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[2-(2H-1,2,4-triazol-3-yl)benzoyl]piperazin-2-one
• 别名: 1-cyclopentyl-4-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.120502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.214157
• LogD (pH = 7.4): 1.141592
• Log P: 1.2152426
• 摩尔折射率: 105.0373 cm^3
• 极化性: 35.697506 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.2
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3