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

• ChemBase编号: 709533
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)Cc2cc(ccc2)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)Cc1cccc(c1)C
• InChI: InChI=1S/C22H33N3O3/c1-17-4-3-5-18(14-17)15-21(26)25-9-8-20(19(16-25)6-7-22(27)28)24-12-10-23(2)11-13-24/h3-5,14,19-20H,6-13,15-16H2,1-2H3,(H,27,28)/t19-,20+/m1/s1
• InChIKey: CSQXZFFDZLPVDF-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0056467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.051861
• LogD (pH = 7.4): -1.0529611
• Log P: -1.044316
• 摩尔折射率: 110.8074 cm^3
• 极化性: 43.029083 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