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

• ChemBase编号: 431096
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)C(c2ccccc2)(C)C)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(c1ccccc1)(C)C
• InChI: InChI=1S/C23H35N3O3/c1-23(2,19-7-5-4-6-8-19)22(29)26-12-11-20(18(17-26)9-10-21(27)28)25-15-13-24(3)14-16-25/h4-8,18,20H,9-17H2,1-3H3,(H,27,28)/t18-,20+/m1/s1
• InChIKey: UPDGXKAXLLORKS-QUCCMNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0666595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46734205
• LogD (pH = 7.4): -0.46678057
• Log P: -0.45865706
• 摩尔折射率: 114.8417 cm^3
• 极化性: 44.94655 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: 1.59
• LOG S: -3.48
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6