3-[(3R,4S)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 545693
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: N1([C@@H]2[C@@H](CN(CC2)C/C=C/c2ccc(F)cc2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C22H32FN3O2/c1-24-13-15-26(16-14-24)21-10-12-25(17-19(21)6-9-22(27)28)11-2-3-18-4-7-20(23)8-5-18/h2-5,7-8,19,21H,6,9-17H2,1H3,(H,27,28)/b3-2+/t19-,21+/m1/s1
• InChIKey: OVRJTXLHAIYKNB-HAJZBTJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.193375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2606182
• LogD (pH = 7.4): -0.5641788
• Log P: -0.30215225
• 摩尔折射率: 111.9207 cm^3
• 极化性: 42.907696 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.76
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7