(2R,4S)-1-[(8-chloroquinolin-2-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 398082
• 分子式: C16H17ClN2O3
• 平均质量: 320.77078
• 单一同位素质量: 320.09277009
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1nc2c(Cl)cccc2cc1
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C16H17ClN2O3/c17-13-3-1-2-10-4-5-11(18-15(10)13)9-19-7-6-12(20)8-14(19)16(21)22/h1-5,12,14,20H,6-9H2,(H,21,22)/t12-,14+/m0/s1
• InChIKey: IQOSZAGJDLMXRG-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-[(8-chloroquinolin-2-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-[(8-chloroquinolin-2-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-[(8-chloroquinolin-2-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0122998
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1373743
• LogD (pH = 7.4): -1.3852063
• Log P: 0.009339768
• 摩尔折射率: 82.3588 cm^3
• 极化性: 33.650337 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -4.14
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3