3-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-1-(furan-2-ylmethyl)piperidine

• ChemBase编号: 734171
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: N1(C(=O)C2CN(Cc3occc3)CCC2)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C20H23FN2O3/c21-18-7-1-2-8-19(18)26-17-13-23(14-17)20(24)15-5-3-9-22(11-15)12-16-6-4-10-25-16/h1-2,4,6-8,10,15,17H,3,5,9,11-14H2
• InChIKey: CITDKOUCGVEZSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-1-(furan-2-ylmethyl)piperidine
• IUPAC传统名: 3-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-1-(furan-2-ylmethyl)piperidine
• 别名: 3-{[3-(2-fluorophenoxy)-1-azetidinyl]carbonyl}-1-(2-furylmethyl)piperidine

理论计算性质

Provided by Chembridge

• Log P: 2.3
• LOG S: -3.78
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 95.3049 cm^3
• 极化性: 36.84113 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.442095
• LogD (pH = 7.4): 1.2867563
• Log P: 2.5193105