1-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 447563
• 分子式: C15H27N3O4
• 平均质量: 313.39258
• 单一同位素质量: 313.20015636
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CCC(C(=O)N)CC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C15H27N3O4/c1-22-10-9-18-6-2-5-15(21,14(18)20)11-17-7-3-12(4-8-17)13(16)19/h12,21H,2-11H2,1H3,(H2,16,19)
• InChIKey: ZRVMQRCPJQZNJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}piperidine-4-carboxamide
• 别名: 1-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.446755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7755504
• LogD (pH = 7.4): -3.3144648
• Log P: -1.4686356
• 摩尔折射率: 82.4792 cm^3
• 极化性: 32.216988 Å^3
• 极化表面积: 96.1 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: 5
• 质子供体: 2
• Log P: -1.33
• LOG S: -1.66
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 6