7-[1-(2-fluorophenyl)piperidin-4-yl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 587810
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: N1(C(=O)CCC2(C1)COCC2)C1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1C1CCN(CC1)c1ccccc1F)COCC2
• InChI: InChI=1S/C19H25FN2O2/c20-16-3-1-2-4-17(16)21-10-6-15(7-11-21)22-13-19(8-5-18(22)23)9-12-24-14-19/h1-4,15H,5-14H2
• InChIKey: RGKIUYNKIBZNKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(2-fluorophenyl)piperidin-4-yl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[1-(2-fluorophenyl)piperidin-4-yl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[1-(2-fluorophenyl)piperidin-4-yl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7810274
• LogD (pH = 7.4): 1.7810594
• Log P: 1.7810599
• 摩尔折射率: 91.5856 cm^3
• 极化性: 34.800278 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.36
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2