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

• ChemBase编号: 781765
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(C(=O)N2C(CCN3CCOCC3)CCCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C19H32N4O2/c1-3-8-23-16(2)18(15-20-23)19(24)22-9-5-4-6-17(22)7-10-21-11-13-25-14-12-21/h15,17H,3-14H2,1-2H3
• InChIKey: KQPSSAILFBRCCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.013591696
• LogD (pH = 7.4): 1.3864516
• Log P: 1.548227
• 摩尔折射率: 112.0267 cm^3
• 极化性: 38.20654 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.62
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6