(3S,5S)-1-(3-hydroxypyridine-2-carbonyl)-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 669803
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: N1(C(=O)c2ncccc2O)C[C@@H](C(=O)N2CCN(CC2)C)C[C@@H](C1)C(=O)O
• Canonical SMILES: CN1CCN(CC1)C(=O)[C@H]1C[C@@H](CN(C1)C(=O)c1ncccc1O)C(=O)O
• InChI: InChI=1S/C18H24N4O5/c1-20-5-7-21(8-6-20)16(24)12-9-13(18(26)27)11-22(10-12)17(25)15-14(23)3-2-4-19-15/h2-4,12-13,23H,5-11H2,1H3,(H,26,27)/t12-,13-/m0/s1
• InChIKey: GZSNMJNTOZCAIS-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-(3-hydroxypyridine-2-carbonyl)-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-(3-hydroxypyridine-2-carbonyl)-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-[(3-hydroxy-2-pyridinyl)carbonyl]-5-[(4-methyl-1-piperazinyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4653232
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7969415
• LogD (pH = 7.4): -3.46312
• Log P: -2.7922747
• 摩尔折射率: 96.3613 cm^3
• 极化性: 36.888176 Å^3
• 极化表面积: 114.28 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: 7
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.81
• 极化表面积: 114.28 Å^2
• 可自由旋转的化学键: 3