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

• ChemBase编号: 423975
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)N2CCC(Oc3ncccn3)CC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C20H21N5O2/c1-14-4-2-5-15(12-14)18-17(13-23-24-18)19(26)25-10-6-16(7-11-25)27-20-21-8-3-9-22-20/h2-5,8-9,12-13,16H,6-7,10-11H2,1H3,(H,23,24)
• InChIKey: YWEMEMBPDIIVCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.812377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5293672
• LogD (pH = 7.4): 2.529239
• Log P: 2.529406
• 摩尔折射率: 103.0171 cm^3
• 极化性: 39.655483 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.14
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4