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

• ChemBase编号: 438448
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)CCC(C(=O)NCC(O)(CC=C)CC=C)C1)CCCc1ccccc1
• Canonical SMILES: C=CCC(CNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1)(CC=C)O
• InChI: InChI=1S/C23H32N2O3/c1-3-14-23(28,15-4-2)18-24-22(27)20-12-13-21(26)25(17-20)16-8-11-19-9-6-5-7-10-19/h3-7,9-10,20,28H,1-2,8,11-18H2,(H,24,27)
• InChIKey: RLPNXCACELPNGZ-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-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.256905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6749794
• LogD (pH = 7.4): 2.6749797
• Log P: 2.6749797
• 摩尔折射率: 112.2165 cm^3
• 极化性: 43.45976 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.77
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 11