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

• ChemBase编号: 330477
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)c2ccc(cc2)C(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)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H35N3O3/c1-17(2)18-4-6-19(7-5-18)23(29)26-11-10-21(20(16-26)8-9-22(27)28)25-14-12-24(3)13-15-25/h4-7,17,20-21H,8-16H2,1-3H3,(H,27,28)/t20-,21+/m1/s1
• InChIKey: LTKHQMRCUQFHSP-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8900766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29872516
• LogD (pH = 7.4): -0.30268648
• Log P: -0.29296905
• 摩尔折射率: 115.9056 cm^3
• 极化性: 44.65255 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: 1.23
• LOG S: -3.18
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6