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

• ChemBase编号: 777176
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)Cc2c(OC)cccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: COc1ccccc1CC(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C22H33N3O4/c1-23-11-13-24(14-12-23)19-9-10-25(16-18(19)7-8-22(27)28)21(26)15-17-5-3-4-6-20(17)29-2/h3-6,18-19H,7-16H2,1-2H3,(H,27,28)/t18-,19+/m1/s1
• InChIKey: SGTZYVIYBIDPOK-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8992164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7214133
• LogD (pH = 7.4): -1.7249218
• Log P: -1.7155243
• 摩尔折射率: 112.2294 cm^3
• 极化性: 43.790264 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.83
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7