1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 652548
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: C(=O)(C(n1nccc1)CC)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)CN1CCOCC1)n1cccn1
• InChI: InChI=1S/C17H28N4O2/c1-2-16(21-7-3-6-18-21)17(22)20-8-4-15(5-9-20)14-19-10-12-23-13-11-19/h3,6-7,15-16H,2,4-5,8-14H2,1H3
• InChIKey: YWLLJZWQSUHXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 4-({1-[2-(1H-pyrazol-1-yl)butanoyl]-4-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4603379
• LogD (pH = 7.4): 0.28413835
• Log P: 0.8796918
• 摩尔折射率: 101.0231 cm^3
• 极化性: 34.894077 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: 0.91
• LOG S: -2.31
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5