(2R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]piperidine-2-carboxylic acid

• ChemBase编号: 400332
• 分子式: C16H21NO5
• 平均质量: 307.34164
• 单一同位素质量: 307.14197278
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)C(=O)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C16H21NO5/c1-22-14-5-3-2-4-11(14)6-7-15(19)17-9-8-12(18)10-13(17)16(20)21/h2-5,12-13,18H,6-10H2,1H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: NVJTVGDVHIOKKV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.582359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3660796
• LogD (pH = 7.4): -2.8028173
• Log P: 0.54630023
• 摩尔折射率: 79.5996 cm^3
• 极化性: 31.087143 Å^3
• 极化表面积: 87.07 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: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -1.54
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5