3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 313932
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(CNC1Cc2c(C1)cccc2)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1Cc2c(C1)cccc2)CC(C)(C)C
• InChI: InChI=1S/C20H30N2O2/c1-19(2,3)14-22-10-6-9-20(24,18(22)23)13-21-17-11-15-7-4-5-8-16(15)12-17/h4-5,7-8,17,21,24H,6,9-14H2,1-3H3
• InChIKey: MMZATCLSZNQBBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one
• 别名: 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1-(2,2-dimethylpropyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.454348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.41901928
• LogD (pH = 7.4): 0.970884
• Log P: 2.664218
• 摩尔折射率: 96.4266 cm^3
• 极化性: 37.85214 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.42
• LOG S: -3.31
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5