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

• ChemBase编号: 565310
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)Nc1c(cc(cc1)C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C22H34N4O3/c1-16-4-6-19(17(2)14-16)23-22(29)26-9-8-20(18(15-26)5-7-21(27)28)25-12-10-24(3)11-13-25/h4,6,14,18,20H,5,7-13,15H2,1-3H3,(H,23,29)(H,27,28)/t18-,20+/m1/s1
• InChIKey: VXFPJFVMNVWXGS-QUCCMNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9090292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4635291
• LogD (pH = 7.4): -0.46748734
• Log P: -0.45752168
• 摩尔折射率: 116.2585 cm^3
• 极化性: 44.082024 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.23
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5