2-({[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)acetamide

• ChemBase编号: 441465
• 分子式: C12H21N3O3
• 平均质量: 255.31344
• 单一同位素质量: 255.15829155
• SMILES: C1(=O)N(CC2CC2)CCCC1(O)CNCC(=O)N
• Canonical SMILES: NC(=O)CNCC1(O)CCCN(C1=O)CC1CC1
• InChI: InChI=1S/C12H21N3O3/c13-10(16)6-14-8-12(18)4-1-5-15(11(12)17)7-9-2-3-9/h9,14,18H,1-8H2,(H2,13,16)
• InChIKey: PDNWJSYBSQJFQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)acetamide
• IUPAC传统名: 2-({[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)acetamide
• 别名: N~2~-{[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.450766
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.8904393
• LogD (pH = 7.4): -2.177126
• Log P: -1.619258
• 摩尔折射率: 65.7857 cm^3
• 极化性: 25.994864 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.5
• LOG S: -1.09
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6