(2R,4S)-1-(3-chloro-5-methoxybenzoyl)-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 486466
• 分子式: C14H16ClNO5
• 平均质量: 313.73354
• 单一同位素质量: 313.0717003
• SMILES: N1(C(=O)c2cc(cc(c2)OC)Cl)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)N1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C14H16ClNO5/c1-21-11-5-8(4-9(15)6-11)13(18)16-3-2-10(17)7-12(16)14(19)20/h4-6,10,12,17H,2-3,7H2,1H3,(H,19,20)/t10-,12+/m0/s1
• InChIKey: CCMBIWBZBYGZNR-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-(3-chloro-5-methoxybenzoyl)-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-(3-chloro-5-methoxybenzoyl)-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-(3-chloro-5-methoxybenzoyl)-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.342684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4166738
• LogD (pH = 7.4): -2.6910956
• Log P: 0.72561085
• 摩尔折射率: 75.752 cm^3
• 极化性: 29.170536 Å^3
• 极化表面积: 87.07 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: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.01
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 3