1-{[2-(carbamoylmethoxy)-5-chlorophenyl]methyl}-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 704190
• 分子式: C15H19ClN2O5
• 平均质量: 342.77476
• 单一同位素质量: 342.0982494
• SMILES: c1(CN2CCC(C(=O)O)(CC2)O)c(OCC(=O)N)ccc(c1)Cl
• Canonical SMILES: NC(=O)COc1ccc(cc1CN1CCC(CC1)(O)C(=O)O)Cl
• InChI: InChI=1S/C15H19ClN2O5/c16-11-1-2-12(23-9-13(17)19)10(7-11)8-18-5-3-15(22,4-6-18)14(20)21/h1-2,7,22H,3-6,8-9H2,(H2,17,19)(H,20,21)
• InChIKey: GGGJJQGMYIPMGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(carbamoylmethoxy)-5-chlorophenyl]methyl}-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-{[2-(carbamoylmethoxy)-5-chlorophenyl]methyl}-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-[2-(2-amino-2-oxoethoxy)-5-chlorobenzyl]-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9143045
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.668751
• LogD (pH = 7.4): -2.8961756
• Log P: -2.6677537
• 摩尔折射率: 83.6242 cm^3
• 极化性: 32.709972 Å^3
• 极化表面积: 113.09 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: 6
• 质子供体: 3
• Log P: -0.63
• LOG S: -2.47
• 极化表面积: 113.09 Å^2
• 可自由旋转的化学键: 6