1-{[(2R,5S)-5-(naphthalen-1-ylmethyl)oxolan-2-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 656281
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: c1(c2c(ccc1)cccc2)C[C@H]1O[C@@H](CN2CCC(C(=O)O)CC2)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H27NO3/c24-22(25)17-10-12-23(13-11-17)15-20-9-8-19(26-20)14-18-6-3-5-16-4-1-2-7-21(16)18/h1-7,17,19-20H,8-15H2,(H,24,25)/t19-,20+/m0/s1
• InChIKey: FINJXSDHAZDSSL-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2R,5S)-5-(naphthalen-1-ylmethyl)oxolan-2-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[(2R,5S)-5-(naphthalen-1-ylmethyl)oxolan-2-yl]methyl}piperidine-4-carboxylic acid
• 别名: 1-{[(2R*,5S*)-5-(1-naphthylmethyl)tetrahydrofuran-2-yl]methyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9482038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0053368
• LogD (pH = 7.4): 1.0099308
• Log P: 1.012926
• 摩尔折射率: 102.1127 cm^3
• 极化性: 41.13922 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 3.58
• LOG S: -6.91
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5