9-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 460705
• 分子式: C19H26F3N3O
• 平均质量: 369.4244496
• 单一同位素质量: 369.20279713
• SMILES: C(c1cnc(N2CCC(N3CC4(OCC3)CCCC4)CC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCC(CC1)N1CCOC2(C1)CCCC2)(F)F
• InChI: InChI=1S/C19H26F3N3O/c20-19(21,22)15-3-4-17(23-13-15)24-9-5-16(6-10-24)25-11-12-26-18(14-25)7-1-2-8-18/h3-4,13,16H,1-2,5-12,14H2
• InChIKey: AJBPPAMTHOVYRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-6-oxa-9-azaspiro[4.5]decane
• 别名: 9-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-6-oxa-9-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54258585
• LogD (pH = 7.4): 2.4257045
• Log P: 3.4226995
• 摩尔折射率: 95.4453 cm^3
• 极化性: 35.583424 Å^3
• 极化表面积: 28.6 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: 3.95
• LOG S: -4.26
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3