ethyl N-{[(3S,4S)-3-hydroxy-1-[(3E)-pent-3-enoyl]piperidin-4-yl]methyl}carbamate

• ChemBase编号: 320489
• 分子式: C14H24N2O4
• 平均质量: 284.35136
• 单一同位素质量: 284.17360726
• SMILES: N1(C(=O)C/C=C/C)C[C@H]([C@H](CNC(=O)OCC)CC1)O
• Canonical SMILES: CCOC(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)C/C=C/C
• InChI: InChI=1S/C14H24N2O4/c1-3-5-6-13(18)16-8-7-11(12(17)10-16)9-15-14(19)20-4-2/h3,5,11-12,17H,4,6-10H2,1-2H3,(H,15,19)/b5-3+/t11-,12+/m0/s1
• InChIKey: YTMLJESTZDQEPM-UHOOHFNOSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-{[(3S,4S)-3-hydroxy-1-[(3E)-pent-3-enoyl]piperidin-4-yl]methyl}carbamate
• IUPAC传统名: ethyl N-{[(3S,4S)-3-hydroxy-1-[(3E)-pent-3-enoyl]piperidin-4-yl]methyl}carbamate
• 别名: ethyl ({(3S*,4S*)-3-hydroxy-1-[(3E)-pent-3-enoyl]piperidin-4-yl}methyl)carbamate

理论计算性质

JChem

• Acid pKa: 14.4587755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.078192525
• LogD (pH = 7.4): 0.078192644
• Log P: 0.07819268
• 摩尔折射率: 76.4833 cm^3
• 极化性: 29.323637 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 0.77
• LOG S: -1.93
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6