methyl (2R,4S)-1-[(2E,4E)-5-(4-chlorophenyl)penta-2,4-dien-1-yl]-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 444366
• 分子式: C18H22ClNO3
• 平均质量: 335.82518
• 单一同位素质量: 335.12882125
• SMILES: [C@H]1(N(CC[C@@H](C1)O)C/C=C/C=C/c1ccc(Cl)cc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C/C=C/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClNO3/c1-23-18(22)17-13-16(21)10-12-20(17)11-4-2-3-5-14-6-8-15(19)9-7-14/h2-9,16-17,21H,10-13H2,1H3/b4-2+,5-3+/t16-,17+/m0/s1
• InChIKey: LHAUUSNSFYRLLX-PEBBZSNMSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-[(2E,4E)-5-(4-chlorophenyl)penta-2,4-dien-1-yl]-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-[(2E,4E)-5-(4-chlorophenyl)penta-2,4-dien-1-yl]-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-[(2E,4E)-5-(4-chlorophenyl)penta-2,4-dien-1-yl]-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.1479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9532704
• LogD (pH = 7.4): 2.777086
• Log P: 2.809712
• 摩尔折射率: 94.366 cm^3
• 极化性: 36.061268 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.89
• LOG S: -3.11
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6