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

• ChemBase编号: 388655
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCCC3)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C18H26N2O4/c1-23-17-9-7-15(24-17)18(22)20-12-4-5-14(13-20)6-8-16(21)19-10-2-3-11-19/h7,9,14H,2-6,8,10-13H2,1H3
• InChIKey: CPTBSDCLNDHKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(5-methoxy-2-furoyl)-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0935458
• LogD (pH = 7.4): 1.0935462
• Log P: 1.0935462
• 摩尔折射率: 89.6748 cm^3
• 极化性: 34.454163 Å^3
• 极化表面积: 62.99 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: 0.44
• LOG S: -2.99
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4