(2R,4S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 745920
• 分子式: C15H20ClNO5
• 平均质量: 329.776
• 单一同位素质量: 329.10300043
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1c(c(c(cc1)OC)OC)Cl
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C15H20ClNO5/c1-21-12-4-3-9(13(16)14(12)22-2)8-17-6-5-10(18)7-11(17)15(19)20/h3-4,10-11,18H,5-8H2,1-2H3,(H,19,20)/t10-,11+/m0/s1
• InChIKey: HGMNJQLOGIWPIN-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-(2-chloro-3,4-dimethoxybenzyl)-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.025216
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5007106
• LogD (pH = 7.4): -1.6611311
• Log P: -1.4984682
• 摩尔折射率: 81.8861 cm^3
• 极化性: 32.173702 Å^3
• 极化表面积: 79.23 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: 0.17
• LOG S: -3.82
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 5