1-[2-(4-chlorophenyl)ethyl]-N-(2-ethyl-1,3-dihydroxypropan-2-yl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 687654
• 分子式: C19H27ClN2O4
• 平均质量: 382.88168
• 单一同位素质量: 382.16593503
• SMILES: N1(C(=O)CCC(C(=O)NC(CO)(CO)CC)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: CCC(NC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)(CO)CO
• InChI: InChI=1S/C19H27ClN2O4/c1-2-19(12-23,13-24)21-18(26)15-5-8-17(25)22(11-15)10-9-14-3-6-16(20)7-4-14/h3-4,6-7,15,23-24H,2,5,8-13H2,1H3,(H,21,26)
• InChIKey: BTMXGIVWRRHUHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-(2-ethyl-1,3-dihydroxypropan-2-yl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-(2-ethyl-1,3-dihydroxypropan-2-yl)-6-oxopiperidine-3-carboxamide
• 别名: N-[1,1-bis(hydroxymethyl)propyl]-1-[2-(4-chlorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.783405
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9838616
• LogD (pH = 7.4): 0.9838604
• Log P: 0.983862
• 摩尔折射率: 100.1498 cm^3
• 极化性: 39.1115 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.52
• LOG S: -3.29
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 8