5-chloro-6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase编号: 513807
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: N1(C2CCN(c3ncc(C(=O)O)cc3Cl)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C17H24ClN3O3/c1-11-9-21(10-12(2)24-11)14-3-5-20(6-4-14)16-15(18)7-13(8-19-16)17(22)23/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H,22,23)/t11-,12+
• InChIKey: MJGCRFXOKLSUNQ-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• 别名: 5-chloro-6-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.7998104
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.39357567
• LogD (pH = 7.4): -0.43329582
• Log P: -0.37016252
• 摩尔折射率: 94.0674 cm^3
• 极化性: 35.859535 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 3.11
• LOG S: -4.44
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3