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

• ChemBase编号: 467612
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(C(=O)N2C(CCN3CCOCC3)CCCC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C20H28N4O3/c1-15-5-6-19(27-15)17-14-18(22-21-17)20(25)24-8-3-2-4-16(24)7-9-23-10-12-26-13-11-23/h5-6,14,16H,2-4,7-13H2,1H3,(H,21,22)
• InChIKey: WPOIZEXZSQXQSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.674695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.044133447
• LogD (pH = 7.4): 1.3607848
• Log P: 1.4244325
• 摩尔折射率: 104.5707 cm^3
• 极化性: 40.588837 Å^3
• 极化表面积: 74.6 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: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.53
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 5