1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 607040
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: N1(C(=O)CN2CCCC2)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CN1CCCC1
• InChI: InChI=1S/C18H25FN2O2/c19-16-5-7-17(8-6-16)23-14-15-4-3-11-21(12-15)18(22)13-20-9-1-2-10-20/h5-8,15H,1-4,9-14H2
• InChIKey: ITQHQUGTEPZXPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: 3-[(4-fluorophenoxy)methyl]-1-(1-pyrrolidinylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.41797104
• LogD (pH = 7.4): 1.3413874
• Log P: 2.0114303
• 摩尔折射率: 88.1491 cm^3
• 极化性: 34.045544 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: 3.07
• LOG S: -4.16
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5