(2R,4S)-1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 401477
• 分子式: C17H25NO5
• 平均质量: 323.3841
• 单一同位素质量: 323.17327291
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1cc(c(cc1)OC)COCC
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C17H25NO5/c1-3-23-11-13-8-12(4-5-16(13)22-2)10-18-7-6-14(19)9-15(18)17(20)21/h4-5,8,14-15,19H,3,6-7,9-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: XQCBONBTAZEZBX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-[3-(ethoxymethyl)-4-methoxybenzyl]-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0915772
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7309072
• LogD (pH = 7.4): -1.750985
• Log P: -1.7307568
• 摩尔折射率: 86.9338 cm^3
• 极化性: 33.900414 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.78
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7