1-[2-(3-methoxyphenoxy)ethyl]-4-(1H-pyrazole-3-carbonyl)piperazine

• ChemBase编号: 861918
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2cc(OC)ccc2)n[nH]cc1
• Canonical SMILES: COc1cccc(c1)OCCN1CCN(CC1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C17H22N4O3/c1-23-14-3-2-4-15(13-14)24-12-11-20-7-9-21(10-8-20)17(22)16-5-6-18-19-16/h2-6,13H,7-12H2,1H3,(H,18,19)
• InChIKey: TWCYWCGGCCNMIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenoxy)ethyl]-4-(1H-pyrazole-3-carbonyl)piperazine
• IUPAC传统名: 1-[2-(3-methoxyphenoxy)ethyl]-4-(1H-pyrazole-3-carbonyl)piperazine
• 别名: 1-[2-(3-methoxyphenoxy)ethyl]-4-(1H-pyrazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 10.311135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38894305
• LogD (pH = 7.4): 1.257232
• Log P: 1.2947705
• 摩尔折射率: 91.3107 cm^3
• 极化性: 34.635525 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.46
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6