(2R,4S)-4-hydroxy-1-{[1-(propan-2-yl)piperidin-4-yl]methyl}piperidine-2-carboxylic acid

• ChemBase编号: 609284
• 分子式: C15H28N2O3
• 平均质量: 284.39442
• 单一同位素质量: 284.20999277
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)CC1CCN(CC1)C(C)C
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C15H28N2O3/c1-11(2)16-6-3-12(4-7-16)10-17-8-5-13(18)9-14(17)15(19)20/h11-14,18H,3-10H2,1-2H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: DJGBDVIWEKVPLP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-{[1-(propan-2-yl)piperidin-4-yl]methyl}piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-[(1-isopropylpiperidin-4-yl)methyl]piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-[(1-isopropylpiperidin-4-yl)methyl]piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5998305
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.570266
• LogD (pH = 7.4): -4.0958104
• Log P: -2.4291646
• 摩尔折射率: 78.9788 cm^3
• 极化性: 31.091581 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.25
• LOG S: -3.13
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4