(2R,4S)-4-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid

• ChemBase编号: 561052
• 分子式: C16H23NO6
• 平均质量: 325.35692
• 单一同位素质量: 325.15253746
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2CC[C@@H](C[C@@H]2C(=O)O)O)cc(c1OC)OC
• InChI: InChI=1S/C16H23NO6/c1-21-13-6-10(7-14(22-2)15(13)23-3)9-17-5-4-11(18)8-12(17)16(19)20/h6-7,11-12,18H,4-5,8-9H2,1-3H3,(H,19,20)/t11-,12+/m0/s1
• InChIKey: AETPVPHUJQMKCT-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-(3,4,5-trimethoxybenzyl)piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.9942025
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2755578
• LogD (pH = 7.4): -2.3355482
• Log P: -2.2750049
• 摩尔折射率: 83.5445 cm^3
• 极化性: 32.771465 Å^3
• 极化表面积: 88.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.75
• LOG S: -3.01
• 极化表面积: 88.46 Å^2
• 可自由旋转的化学键: 6