1-[3-(2-fluorophenoxy)azetidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one

• ChemBase编号: 359145
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: N1(C(=O)CCC2CN(CCC2)C)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C18H25FN2O2/c1-20-10-4-5-14(11-20)8-9-18(22)21-12-15(13-21)23-17-7-3-2-6-16(17)19/h2-3,6-7,14-15H,4-5,8-13H2,1H3
• InChIKey: VWNYAMQSRBRWSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenoxy)azetidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenoxy)azetidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
• 别名: 3-{3-[3-(2-fluorophenoxy)-1-azetidinyl]-3-oxopropyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.95387334
• LogD (pH = 7.4): 0.5951904
• Log P: 2.289807
• 摩尔折射率: 87.5545 cm^3
• 极化性: 34.045773 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.46
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5