1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(2-methoxyphenoxy)piperidine

• ChemBase编号: 657492
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C19H23N3O3/c1-24-17-4-2-3-5-18(17)25-14-8-10-22(11-9-14)19(23)16-12-15(20-21-16)13-6-7-13/h2-5,12-14H,6-11H2,1H3,(H,20,21)
• InChIKey: FZQMRWVNIDXJAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6874075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9010125
• LogD (pH = 7.4): 1.8989484
• Log P: 1.9011297
• 摩尔折射率: 94.9328 cm^3
• 极化性: 35.977833 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: 1.4
• LOG S: -2.88
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5