3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(2E)-3-phenylprop-2-enoyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 585759
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)/C=C/c2ccccc2)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)/C=C/c1ccccc1
• InChI: InChI=1S/C22H31N3O3/c1-23-13-15-24(16-14-23)20-11-12-25(17-19(20)8-10-22(27)28)21(26)9-7-18-5-3-2-4-6-18/h2-7,9,19-20H,8,10-17H2,1H3,(H,27,28)/b9-7+/t19-,20+/m1/s1
• InChIKey: HOGHPHNQASYYFD-UNQHYNRVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(2E)-3-phenylprop-2-enoyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(2E)-3-phenylprop-2-enoyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(2E)-3-phenylprop-2-enoyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0447073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0410807
• LogD (pH = 7.4): -1.0404185
• Log P: -1.0328026
• 摩尔折射率: 111.4605 cm^3
• 极化性: 42.93829 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: 1.19
• LOG S: -3.03
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6