1-[(4-chlorophenyl)methyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 537729
• 分子式: C17H23ClN2O4
• 平均质量: 354.82852
• 单一同位素质量: 354.13463491
• SMILES: N1(C(=O)CCC(C(=O)NC(CO)(CO)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: OCC(NC(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)(CO)C
• InChI: InChI=1S/C17H23ClN2O4/c1-17(10-21,11-22)19-16(24)13-4-7-15(23)20(9-13)8-12-2-5-14(18)6-3-12/h2-3,5-6,13,21-22H,4,7-11H2,1H3,(H,19,24)
• InChIKey: YIBADAZFBQLZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.427671
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.17267813
• LogD (pH = 7.4): 0.17267475
• Log P: 0.17267837
• 摩尔折射率: 90.8708 cm^3
• 极化性: 35.44704 Å^3
• 极化表面积: 89.87 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: 0.5
• LOG S: -2.21
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6