N-{[(3S,4S)-3-hydroxy-1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl]methyl}furan-2-carboxamide

• ChemBase编号: 496240
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)/C=C/c2ccccc2)C[C@H]([C@H](CNC(=O)c2occc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)c1ccco1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C20H22N2O4/c23-17-14-22(19(24)9-8-15-5-2-1-3-6-15)11-10-16(17)13-21-20(25)18-7-4-12-26-18/h1-9,12,16-17,23H,10-11,13-14H2,(H,21,25)/b9-8+/t16-,17+/m0/s1
• InChIKey: JBYWUZLIKJNIFM-IBHATUTGSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl]methyl}furan-2-carboxamide
• 别名: N-({(3S*,4S*)-3-hydroxy-1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.9039545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1481944
• LogD (pH = 7.4): 1.148195
• Log P: 1.1481951
• 摩尔折射率: 98.6432 cm^3
• 极化性: 37.148407 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.75
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5