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

• ChemBase编号: 349333
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)Cc2ccc(cc2)C)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)C(=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C22H33N3O3/c1-17-3-5-18(6-4-17)15-21(26)25-10-9-20(19(16-25)7-8-22(27)28)24-13-11-23(2)12-14-24/h3-6,19-20H,7-16H2,1-2H3,(H,27,28)/t19-,20+/m1/s1
• InChIKey: PBLFPSZWKRXCFA-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0027943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0518149
• LogD (pH = 7.4): -1.0529872
• Log P: -1.0443195
• 摩尔折射率: 110.8074 cm^3
• 极化性: 43.029053 Å^3
• 极化表面积: 64.09 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.18
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6