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

• ChemBase编号: 515519
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: n1c(C(=O)O)c(ccc1N1CCC(N2C[C@H](O[C@H](C2)C)C)CC1)Cl
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C17H24ClN3O3/c1-11-9-21(10-12(2)24-11)13-5-7-20(8-6-13)15-4-3-14(18)16(19-15)17(22)23/h3-4,11-13H,5-10H2,1-2H3,(H,22,23)/t11-,12+
• InChIKey: NAINDZOAUUGRED-TXEJJXNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1388569
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.09656247
• LogD (pH = 7.4): -0.03271573
• Log P: 0.0027688318
• 摩尔折射率: 93.6954 cm^3
• 极化性: 35.867268 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: 1.57
• LOG S: -3.12
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3