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

• ChemBase编号: 723386
• 分子式: C19H26FNO4
• 平均质量: 351.4124432
• 单一同位素质量: 351.18458654
• SMILES: C(=O)(C1CCN(C[C@@H]2O[C@H](Cc3cc(c(cc3)OC)F)CC2)CC1)O
• Canonical SMILES: COc1ccc(cc1F)C[C@@H]1CC[C@@H](O1)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C19H26FNO4/c1-24-18-5-2-13(11-17(18)20)10-15-3-4-16(25-15)12-21-8-6-14(7-9-21)19(22)23/h2,5,11,14-16H,3-4,6-10,12H2,1H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: AYGFGJIFQVWBMT-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9480689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 8.5111684E-4
• LogD (pH = 7.4): 0.0055584516
• Log P: 0.008483159
• 摩尔折射率: 92.3421 cm^3
• 极化性: 35.8462 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.77
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6