3-[(3R,4S)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 536781
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(c(nn(c1)C)C)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1cn(nc1C)C
• InChI: InChI=1S/C19H33N5O2/c1-15-17(12-22(3)20-15)14-23-7-6-18(16(13-23)4-5-19(25)26)24-10-8-21(2)9-11-24/h12,16,18H,4-11,13-14H2,1-3H3,(H,25,26)/t16-,18+/m1/s1
• InChIKey: LRHMRKHSTHHRTH-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7795234
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.4929576
• LogD (pH = 7.4): -2.790902
• Log P: -2.512237
• 摩尔折射率: 114.8806 cm^3
• 极化性: 40.07357 Å^3
• 极化表面积: 64.84 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: 6
• 质子供体: 1
• Log P: -0.38
• LOG S: -3.6
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6