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

• ChemBase编号: 420010
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1([C@@H]2[C@@H](CN(C/C(=C/c3ccccc3)/C)CC2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C23H35N3O2/c1-19(16-20-6-4-3-5-7-20)17-25-11-10-22(21(18-25)8-9-23(27)28)26-14-12-24(2)13-15-26/h3-7,16,21-22H,8-15,17-18H2,1-2H3,(H,27,28)/b19-16+/t21-,22+/m1/s1
• InChIKey: AKPHXUGZEMBOGP-KIAWPDGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.226014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3562605
• LogD (pH = 7.4): -0.60256225
• Log P: -0.15590893
• 摩尔折射率: 115.9863 cm^3
• 极化性: 45.115513 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: 2.48
• LOG S: -6.2
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7