3-(1-cyclopentylpiperidin-3-yl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 732703
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c(n[nH]c1=O)C1CN(C2CCCC2)CCC1)c1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1)C1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C18H24N4O/c23-18-20-19-17(22(18)16-10-2-1-3-11-16)14-7-6-12-21(13-14)15-8-4-5-9-15/h1-3,10-11,14-15H,4-9,12-13H2,(H,20,23)
• InChIKey: NPFVWAPKXYCFHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentylpiperidin-3-yl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-cyclopentylpiperidin-3-yl)-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-(1-cyclopentyl-3-piperidinyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.668731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46900877
• LogD (pH = 7.4): 2.222066
• Log P: 3.1191926
• 摩尔折射率: 89.8254 cm^3
• 极化性: 34.820724 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.28
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3