3-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 371954
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCOCC3)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C18H26N2O5/c1-23-17-7-5-15(25-17)18(22)20-8-2-3-14(13-20)4-6-16(21)19-9-11-24-12-10-19/h5,7,14H,2-4,6,8-13H2,1H3
• InChIKey: VOMYWDUTKBQBIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 4-{3-[1-(5-methoxy-2-furoyl)-3-piperidinyl]propanoyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46924797
• LogD (pH = 7.4): 0.4692482
• Log P: 0.4692482
• 摩尔折射率: 91.2083 cm^3
• 极化性: 35.184902 Å^3
• 极化表面积: 72.22 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: 0
• Log P: 0.21
• LOG S: -1.87
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 4