6-[(3R,4S)-3-(2-carboxyethyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 675925
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(c2nc(C(=O)O)ccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C19H28N4O4/c1-21-9-11-22(12-10-21)16-7-8-23(13-14(16)5-6-18(24)25)17-4-2-3-15(20-17)19(26)27/h2-4,14,16H,5-13H2,1H3,(H,24,25)(H,26,27)/t14-,16+/m1/s1
• InChIKey: CEEVFDJFCBQLJY-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-(2-carboxyethyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[(3R,4S)-3-(2-carboxyethyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• 别名: 6-[(3R*,4S*)-3-(2-carboxyethyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6417953
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.7970033
• LogD (pH = 7.4): -4.225307
• Log P: -3.7691429
• 摩尔折射率: 102.3124 cm^3
• 极化性: 38.993855 Å^3
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.49
• LOG S: -3.6
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 6