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

• ChemBase编号: 503726
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C18H30N4O2/c1-3-22-15(2)14-17(19-22)18(23)21-8-5-4-6-16(21)7-9-20-10-12-24-13-11-20/h14,16H,3-13H2,1-2H3
• InChIKey: WQWGREHXSYRAAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]ethyl}morpholine
• IUPAC传统名: 4-{2-[1-(1-ethyl-5-methylpyrazole-3-carbonyl)piperidin-2-yl]ethyl}morpholine
• 别名: 4-(2-{1-[(1-ethyl-5-methyl-1H-pyrazol-3-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): -0.12545078
• LogD (pH = 7.4): 1.2576326
• Log P: 1.4115549
• 摩尔折射率: 107.1307 cm^3
• 极化性: 36.371746 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: -0.12
• LOG S: -2.85
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5