methyl (2R,4S)-4-hydroxy-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperidine-2-carboxylate

• ChemBase编号: 709760
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)C/C(=C\CC(C)C)/c1ccccc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C/C(=C\CC(C)C)/c1ccccc1
• InChI: InChI=1S/C20H29NO3/c1-15(2)9-10-17(16-7-5-4-6-8-16)14-21-12-11-18(22)13-19(21)20(23)24-3/h4-8,10,15,18-19,22H,9,11-14H2,1-3H3/b17-10+/t18-,19+/m0/s1
• InChIKey: ILJXQFSLMFPMDR-AQXMTDBDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4115963
• LogD (pH = 7.4): 3.1299036
• Log P: 3.1540024
• 摩尔折射率: 97.2752 cm^3
• 极化性: 38.126884 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.67
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7