2-[1-(2-methoxyphenyl)piperidin-4-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 560217
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C12(C(=O)N(CCC2)C)CN(C2CCN(c3c(OC)cccc3)CC2)CC1
• Canonical SMILES: COc1ccccc1N1CCC(CC1)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C21H31N3O2/c1-22-12-5-10-21(20(22)25)11-15-24(16-21)17-8-13-23(14-9-17)18-6-3-4-7-19(18)26-2/h3-4,6-7,17H,5,8-16H2,1-2H3
• InChIKey: OXHFGNAFBMCWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyphenyl)piperidin-4-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[1-(2-methoxyphenyl)piperidin-4-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[1-(2-methoxyphenyl)-4-piperidinyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5807849
• LogD (pH = 7.4): -0.945244
• Log P: 1.9023336
• 摩尔折射率: 105.0138 cm^3
• 极化性: 40.3173 Å^3
• 极化表面积: 36.02 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: 2.44
• LOG S: -3.89
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3