3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 825480
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2nc(ccc2)C)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1cccc(n1)C
• InChI: InChI=1S/C20H32N4O2/c1-16-4-3-5-18(21-16)15-23-9-8-19(17(14-23)6-7-20(25)26)24-12-10-22(2)11-13-24/h3-5,17,19H,6-15H2,1-2H3,(H,25,26)/t17-,19+/m1/s1
• InChIKey: DSFTXXBETKEPIN-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8822787
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5684419
• LogD (pH = 7.4): -2.0990722
• Log P: -1.9821041
• 摩尔折射率: 103.2981 cm^3
• 极化性: 40.60606 Å^3
• 极化表面积: 59.91 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: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.74
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6