methyl (2R,4S)-4-hydroxy-1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidine-2-carboxylate

• ChemBase编号: 781881
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CC[C@@H](C[C@@H]1C(=O)OC)O
• InChI: InChI=1S/C18H23NO4/c1-23-18(22)17-12-16(21)9-10-19(17)13-15-7-5-14(6-8-15)4-2-3-11-20/h5-8,16-17,20-21H,3,9-13H2,1H3/t16-,17+/m0/s1
• InChIKey: HVYPCAUNGCCFMQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[4-(4-hydroxybut-1-yn-1-yl)benzyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.015629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21425156
• LogD (pH = 7.4): 1.0316508
• Log P: 1.0636913
• 摩尔折射率: 86.1268 cm^3
• 极化性: 34.123154 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -0.83
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7