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

• ChemBase编号: 369868
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)Cc2cc(c(cc2)O)Cl)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H21ClN4O3/c1-2-22-16(19-20-17(22)25)12-5-7-21(8-6-12)15(24)10-11-3-4-14(23)13(18)9-11/h3-4,9,12,23H,2,5-8,10H2,1H3,(H,20,25)
• InChIKey: UEOBVVFSYASJPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.932104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8673735
• LogD (pH = 7.4): 1.7579577
• Log P: 1.8689649
• 摩尔折射率: 94.316 cm^3
• 极化性: 35.98123 Å^3

Provided by Chembridge

• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.83