N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 732097
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)CCC(C(=O)NCC(O)(CC=C)CC=C)C1)CCc1ccccc1
• Canonical SMILES: C=CCC(CNC(=O)C1CCC(=O)N(C1)CCc1ccccc1)(CC=C)O
• InChI: InChI=1S/C22H30N2O3/c1-3-13-22(27,14-4-2)17-23-21(26)19-10-11-20(25)24(16-19)15-12-18-8-6-5-7-9-18/h3-9,19,27H,1-2,10-17H2,(H,23,26)
• InChIKey: AMLSASPXFHIZQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.257746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2304108
• LogD (pH = 7.4): 2.230411
• Log P: 2.230411
• 摩尔折射率: 107.6155 cm^3
• 极化性: 41.617096 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.69
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 10