1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-(4-methoxyphenoxy)piperidine

• ChemBase编号: 473958
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(cc2)OC)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• InChI: InChI=1S/C18H23N3O3/c1-3-17-16(12-19-20-17)18(22)21-10-8-15(9-11-21)24-14-6-4-13(23-2)5-7-14/h4-7,12,15H,3,8-11H2,1-2H3,(H,19,20)
• InChIKey: RAYKKHWLHLIRDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.532552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.90171
• LogD (pH = 7.4): 1.9018345
• Log P: 1.9018682
• 摩尔折射率: 92.283 cm^3
• 极化性: 34.859276 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.4
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5