9-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 496223
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC3)C)cc2)OC)CC2(OCC1)CCCC2
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C22H32N2O4/c1-23-11-7-18(8-12-23)28-19-6-5-17(15-20(19)26-2)21(25)24-13-14-27-22(16-24)9-3-4-10-22/h5-6,15,18H,3-4,7-14,16H2,1-2H3
• InChIKey: POHIKOYGBIKNJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-6-oxa-9-azaspiro[4.5]decane
• 别名: 9-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-6-oxa-9-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7869197
• LogD (pH = 7.4): 0.97272134
• Log P: 2.042672
• 摩尔折射率: 108.6846 cm^3
• 极化性: 42.176353 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.41
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4