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

• ChemBase编号: 822894
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C20H30N4O4/c1-14-3-5-16(20(27)28)19(21-14)24-8-7-17(15(13-24)4-6-18(25)26)23-11-9-22(2)10-12-23/h3,5,15,17H,4,6-13H2,1-2H3,(H,25,26)(H,27,28)/t15-,17+/m1/s1
• InChIKey: CMMTVWUWVTZKBR-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.36982
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.0679326
• LogD (pH = 7.4): -4.533628
• Log P: -4.0238905
• 摩尔折射率: 107.2759 cm^3
• 极化性: 40.748875 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: -0.07
• LOG S: -4.06
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 6