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

• ChemBase编号: 408387
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2CC(N3CCOCC3)CCC2)cc(n[nH]1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C20H26N4O3/c1-26-19-7-3-2-6-16(19)17-13-18(22-21-17)20(25)24-8-4-5-15(14-24)23-9-11-27-12-10-23/h2-3,6-7,13,15H,4-5,8-12,14H2,1H3,(H,21,22)
• InChIKey: WVFXODKJRPEXHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.154893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54519767
• LogD (pH = 7.4): 1.5710062
• Log P: 1.6365364
• 摩尔折射率: 104.0269 cm^3
• 极化性: 40.78075 Å^3
• 极化表面积: 70.69 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: 1.54
• LOG S: -3.1
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 3