3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(quinoxalin-2-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 416037
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(c2nc3c(nc2)cccc3)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)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H29N5O2/c1-24-10-12-25(13-11-24)19-8-9-26(15-16(19)6-7-21(27)28)20-14-22-17-4-2-3-5-18(17)23-20/h2-5,14,16,19H,6-13,15H2,1H3,(H,27,28)/t16-,19+/m1/s1
• InChIKey: MVLSNQSIGJYMIH-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(quinoxalin-2-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(quinoxalin-2-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-quinoxalin-2-ylpiperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9394932
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.814465
• LogD (pH = 7.4): -0.81729275
• Log P: -0.80789775
• 摩尔折射率: 108.9775 cm^3
• 极化性: 43.236507 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -4.14
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5