(3S,4S)-1-(5-chloropyridine-3-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 469140
• 分子式: C12H15ClN2O3
• 平均质量: 270.7121
• 单一同位素质量: 270.07712003
• SMILES: N1(C(=O)c2cc(Cl)cnc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C12H15ClN2O3/c1-12(18)2-3-15(7-10(12)16)11(17)8-4-9(13)6-14-5-8/h4-6,10,16,18H,2-3,7H2,1H3/t10-,12-/m0/s1
• InChIKey: QXHLRCQOZALDCS-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-chloropyridine-3-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-(5-chloropyridine-3-carbonyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(5-chloropyridin-3-yl)carbonyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466089
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43412527
• LogD (pH = 7.4): -0.43404928
• Log P: -0.43404794
• 摩尔折射率: 67.0373 cm^3
• 极化性: 25.815828 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.23
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 1