1-{[(2R,5S)-5-(pyridin-3-ylmethyl)oxolan-2-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 356876
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(C1CCN(C[C@@H]2O[C@H](Cc3cnccc3)CC2)CC1)O
• Canonical SMILES: OC(=O)C1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1cccnc1
• InChI: InChI=1S/C17H24N2O3/c20-17(21)14-5-8-19(9-6-14)12-16-4-3-15(22-16)10-13-2-1-7-18-11-13/h1-2,7,11,14-16H,3-6,8-10,12H2,(H,20,21)/t15-,16+/m0/s1
• InChIKey: MEVMUTOPXYQUHW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2R,5S)-5-(pyridin-3-ylmethyl)oxolan-2-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[(2R,5S)-5-(pyridin-3-ylmethyl)oxolan-2-yl]methyl}piperidine-4-carboxylic acid
• 别名: 1-{[(2R*,5S*)-5-(pyridin-3-ylmethyl)tetrahydrofuran-2-yl]methyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9335768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4139067
• LogD (pH = 7.4): -1.1987816
• Log P: -1.2012255
• 摩尔折射率: 83.5056 cm^3
• 极化性: 32.73029 Å^3
• 极化表面积: 62.66 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: 0.86
• LOG S: -2.92
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5