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

• ChemBase编号: 349626
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)Cc2ccc(cc2)CC)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CCc1ccc(cc1)CC(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C23H35N3O3/c1-3-18-4-6-19(7-5-18)16-22(27)26-11-10-21(20(17-26)8-9-23(28)29)25-14-12-24(2)13-15-25/h4-7,20-21H,3,8-17H2,1-2H3,(H,28,29)/t20-,21+/m1/s1
• InChIKey: ZGXATUPTZURULP-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.001116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6072192
• LogD (pH = 7.4): -0.60843384
• Log P: -0.5997529
• 摩尔折射率: 115.4084 cm^3
• 极化性: 44.869286 Å^3
• 极化表面积: 64.09 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.74
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7