1-{1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 638756
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: N1(C(=O)CCC1)C1CN(CCn2ncnc2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)CCn1cncn1
• InChI: InChI=1S/C13H21N5O/c19-13-4-2-6-18(13)12-3-1-5-16(9-12)7-8-17-11-14-10-15-17/h10-12H,1-9H2
• InChIKey: QIDUYNSSJWEOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.726868
• LogD (pH = 7.4): -0.972095
• Log P: -0.32866287
• 摩尔折射率: 84.5514 cm^3
• 极化性: 27.72981 Å^3
• 极化表面积: 54.26 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: 0
• Log P: -0.53
• LOG S: -1.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4