(2R,4S)-1-[2-(2,5-dimethoxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 770108
• 分子式: C16H21NO6
• 平均质量: 323.34104
• 单一同位素质量: 323.1368874
• SMILES: N1(C(=O)Cc2c(ccc(c2)OC)OC)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: COc1ccc(cc1CC(=O)N1CC[C@@H](C[C@@H]1C(=O)O)O)OC
• InChI: InChI=1S/C16H21NO6/c1-22-12-3-4-14(23-2)10(7-12)8-15(19)17-6-5-11(18)9-13(17)16(20)21/h3-4,7,11,13,18H,5-6,8-9H2,1-2H3,(H,20,21)/t11-,13+/m0/s1
• InChIKey: CBNXPAQCABOXMT-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-[2-(2,5-dimethoxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-[2-(2,5-dimethoxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-[(2,5-dimethoxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3999193
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1435928
• LogD (pH = 7.4): -3.4588764
• Log P: -0.05593972
• 摩尔折射率: 81.4618 cm^3
• 极化性: 31.804323 Å^3
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.45
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 5