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

• ChemBase编号: 351027
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)Cc2cc(O)ccc2)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)O
• InChI: InChI=1S/C21H31N3O4/c1-22-9-11-23(12-10-22)19-7-8-24(15-17(19)5-6-21(27)28)20(26)14-16-3-2-4-18(25)13-16/h2-4,13,17,19,25H,5-12,14-15H2,1H3,(H,27,28)/t17-,19+/m1/s1
• InChIKey: RDHIMMBNUAMENP-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9666762
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8682653
• LogD (pH = 7.4): -1.8742017
• Log P: -1.8614799
• 摩尔折射率: 107.7471 cm^3
• 极化性: 41.8811 Å^3
• 极化表面积: 84.32 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: 6
• 质子供体: 2
• Log P: 0.16
• LOG S: -2.91
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 6