4-ethyl-3-{1-[(2S)-2-phenylbutanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 442180
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)[C@H](c2ccccc2)CC)CC1)CC
• Canonical SMILES: CC[C@H](C(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC)c1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-3-16(14-8-6-5-7-9-14)18(24)22-12-10-15(11-13-22)17-20-21-19(25)23(17)4-2/h5-9,15-16H,3-4,10-13H2,1-2H3,(H,21,25)/t16-/m0/s1
• InChIKey: QZXWKJNOKNPEDX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[(2S)-2-phenylbutanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[(2S)-2-phenylbutanoyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(2S)-2-phenylbutanoyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5560365
• LogD (pH = 7.4): 2.5557287
• Log P: 2.5560405
• 摩尔折射率: 96.7058 cm^3
• 极化性: 37.093727 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.84
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5