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

• ChemBase编号: 503390
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C18H25FN2O2/c1-20-11-5-4-6-14(20)9-10-18(22)21-12-15(13-21)23-17-8-3-2-7-16(17)19/h2-3,7-8,14-15H,4-6,9-13H2,1H3
• InChIKey: WCODWCGUHJUJBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenoxy)azetidin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenoxy)azetidin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• 别名: 2-{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): -0.9362248
• LogD (pH = 7.4): 0.42825934
• Log P: 2.419363
• 摩尔折射率: 87.4247 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: 2.37
• LOG S: -3.56
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5