(2R,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 410529
• 分子式: C13H15ClFNO3
• 平均质量: 287.7145032
• 单一同位素质量: 287.07244925
• SMILES: N1(Cc2c(F)cccc2Cl)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C13H15ClFNO3/c14-10-2-1-3-11(15)9(10)7-16-5-4-8(17)6-12(16)13(18)19/h1-3,8,12,17H,4-7H2,(H,18,19)/t8-,12+/m0/s1
• InChIKey: XVAWTRCNXNXQJD-QPUJVOFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-(2-chloro-6-fluorobenzyl)-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1512746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0211691
• LogD (pH = 7.4): -1.2451929
• Log P: -1.0175599
• 摩尔折射率: 69.1761 cm^3
• 极化性: 26.813019 Å^3
• 极化表面积: 60.77 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: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -4.06
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3