(2R,4S)-4-hydroxy-1-[2-(naphthalen-1-yl)acetyl]piperidine-2-carboxylic acid

• ChemBase编号: 633738
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: N1(C(=O)Cc2c3c(ccc2)cccc3)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C18H19NO4/c20-14-8-9-19(16(11-14)18(22)23)17(21)10-13-6-3-5-12-4-1-2-7-15(12)13/h1-7,14,16,20H,8-11H2,(H,22,23)/t14-,16+/m0/s1
• InChIKey: BLMSTPHBMMJODX-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-[2-(naphthalen-1-yl)acetyl]piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-[2-(naphthalen-1-yl)acetyl]piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-(1-naphthylacetyl)piperidine-2-carboxylic acid

理论计算性质

JChem

• Log P: 1.2488796
• 摩尔折射率: 84.9856 cm^3
• 极化性: 34.16561 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 4.0248365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23677254
• LogD (pH = 7.4): -1.8957721

Provided by Chembridge

• Log P: 2.21
• LOG S: -3.38
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2