methyl (2R,4S)-4-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidine-2-carboxylate

• ChemBase编号: 375615
• 分子式: C20H27NO5
• 平均质量: 361.43208
• 单一同位素质量: 361.18892297
• SMILES: N1(C(=O)C2(c3ccc(cc3)OC)CCCC2)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)C1(CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H27NO5/c1-25-16-7-5-14(6-8-16)20(10-3-4-11-20)19(24)21-12-9-15(22)13-17(21)18(23)26-2/h5-8,15,17,22H,3-4,9-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: JRBVLAYLLQKWGR-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.146342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7720375
• LogD (pH = 7.4): 1.7720376
• Log P: 1.7720376
• 摩尔折射率: 96.243 cm^3
• 极化性: 37.946404 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.22
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5