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

• ChemBase编号: 376028
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1C[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)c1ccccc1N(C)C
• InChI: InChI=1S/C22H34N4O3/c1-23(2)20-7-5-4-6-18(20)22(29)26-11-10-19(17(16-26)8-9-21(27)28)25-14-12-24(3)13-15-25/h4-7,17,19H,8-16H2,1-3H3,(H,27,28)/t17-,19+/m1/s1
• InChIKey: POIQZHMYGUFMMV-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8744705
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.435937
• LogD (pH = 7.4): -1.4399472
• Log P: -1.4302807
• 摩尔折射率: 116.1434 cm^3
• 极化性: 44.035233 Å^3
• 极化表面积: 67.33 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: -0.19
• LOG S: -3.28
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 6