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

• ChemBase编号: 765660
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C22H34N4O3/c1-3-17-5-4-6-19(15-17)23-22(29)26-10-9-20(18(16-26)7-8-21(27)28)25-13-11-24(2)12-14-25/h4-6,15,18,20H,3,7-14,16H2,1-2H3,(H,23,29)(H,27,28)/t18-,20+/m1/s1
• InChIKey: CEBNBXQAUUQVFB-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(3-ethylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(3-ethylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-{[(3-ethylphenyl)amino]carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9040754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.53231907
• LogD (pH = 7.4): -0.5363785
• Log P: -0.5263811
• 摩尔折射率: 115.8183 cm^3
• 极化性: 44.157597 Å^3
• 极化表面积: 76.12 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: 2
• Log P: 1.35
• LOG S: -3.29
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 6