8-[4-(piperidin-1-ylmethyl)benzoyl]-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 474883
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: C(=O)(N1CCC2(OCCC2)CCC1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C22H32N2O2/c25-21(24-15-4-10-22(12-16-24)11-5-17-26-22)20-8-6-19(7-9-20)18-23-13-2-1-3-14-23/h6-9H,1-5,10-18H2
• InChIKey: VFFAVQWSJDVWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(piperidin-1-ylmethyl)benzoyl]-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-[4-(piperidin-1-ylmethyl)benzoyl]-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-[4-(piperidin-1-ylmethyl)benzoyl]-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3010207
• LogD (pH = 7.4): 1.3173649
• Log P: 2.8711162
• 摩尔折射率: 106.1652 cm^3
• 极化性: 40.81315 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: 1.86
• LOG S: -3.39
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3