2-({1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}oxy)pyrimidine

• ChemBase编号: 573512
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C20H21N5O3/c1-27-16-5-2-4-14(12-16)17-13-18(24-23-17)19(26)25-10-6-15(7-11-25)28-20-21-8-3-9-22-20/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3,(H,23,24)
• InChIKey: FISDLTYFTVBTEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}oxy)pyrimidine
• IUPAC传统名: 2-({1-[5-(3-methoxyphenyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}oxy)pyrimidine
• 别名: 2-[(1-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}piperidin-4-yl)oxy]pyrimidine

理论计算性质

JChem

• Acid pKa: 9.331816
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7782252
• LogD (pH = 7.4): 1.7733868
• Log P: 1.7783147
• 摩尔折射率: 104.3166 cm^3
• 极化性: 40.415543 Å^3
• 极化表面积: 93.23 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.6
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 5