4,4-difluoro-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine

• ChemBase编号: 709543
• 分子式: C15H20F2N2O2
• 平均质量: 298.3283064
• 单一同位素质量: 298.14928433
• SMILES: c1(C(=O)N2CCC(CC2)(F)F)oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)N1CCC(CC1)(F)F
• InChI: InChI=1S/C15H20F2N2O2/c16-15(17)5-9-19(10-6-15)14(20)13-4-3-12(21-13)11-18-7-1-2-8-18/h3-4H,1-2,5-11H2
• InChIKey: ITZIGPONQOWNEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine
• IUPAC传统名: 4,4-difluoro-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine
• 别名: 4,4-difluoro-1-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7011771
• LogD (pH = 7.4): 1.0487251
• Log P: 1.6684042
• 摩尔折射率: 74.8845 cm^3
• 极化性: 28.050137 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.08
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3