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

• ChemBase编号: 693238
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1c2c(ccc1C)cccc2
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)Cc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C18H21NO3/c1-12-6-7-13-4-2-3-5-15(13)16(12)11-19-9-8-14(20)10-17(19)18(21)22/h2-7,14,17,20H,8-11H2,1H3,(H,21,22)/t14-,17+/m0/s1
• InChIKey: CNNFJQUKBFCFGR-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.8832766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30470568
• LogD (pH = 7.4): -0.30548716
• Log P: -0.30467004
• 摩尔折射率: 85.6463 cm^3
• 极化性: 34.41799 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -4.8
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3