7-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 512368
• 分子式: C20H26F2N2O2
• 平均质量: 364.4294464
• 单一同位素质量: 364.19623452
• SMILES: N1(C(=O)CCC2(C1)COCC2)C1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: Fc1cc(CN2CCC(CC2)N2CC3(COCC3)CCC2=O)cc(c1)F
• InChI: InChI=1S/C20H26F2N2O2/c21-16-9-15(10-17(22)11-16)12-23-6-2-18(3-7-23)24-13-20(4-1-19(24)25)5-8-26-14-20/h9-11,18H,1-8,12-14H2
• InChIKey: XRKPBQGGMMIJAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[1-(3,5-difluorobenzyl)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): 0.032784298
• LogD (pH = 7.4): 1.5355701
• Log P: 1.7571146
• 摩尔折射率: 95.9161 cm^3
• 极化性: 36.719185 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -4.4
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3