4-(4-methoxyphenoxy)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 719354
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H25N3O3/c1-13(2)17-12-18(21-20-17)19(23)22-10-8-16(9-11-22)25-15-6-4-14(24-3)5-7-15/h4-7,12-13,16H,8-11H2,1-3H3,(H,20,21)
• InChIKey: YGCYQYOPQAQZRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenoxy)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 1-(5-isopropyl-2H-pyrazole-3-carbonyl)-4-(4-methoxyphenoxy)piperidine
• 别名: 1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methoxyphenoxy)piperidine

理论计算性质

JChem

• Acid pKa: 9.722715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3647292
• LogD (pH = 7.4): 2.362844
• Log P: 2.3648555
• 摩尔折射率: 96.735 cm^3
• 极化性: 36.697754 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: 1.83
• LOG S: -3.27
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5