3-[(3R,4S)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 371689
• 分子式: C21H37N5O2
• 平均质量: 391.55078
• 单一同位素质量: 391.29472545
• SMILES: c1([nH]nc(c1)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)C(C)(C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C21H37N5O2/c1-21(2,3)19-13-17(22-23-19)15-25-8-7-18(16(14-25)5-6-20(27)28)26-11-9-24(4)10-12-26/h13,16,18H,5-12,14-15H2,1-4H3,(H,22,23)(H,27,28)/t16-,18+/m1/s1
• InChIKey: MJKYFTYVEJVCPP-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8232052
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4274008
• LogD (pH = 7.4): -1.1588933
• Log P: -1.1040318
• 摩尔折射率: 113.0943 cm^3
• 极化性: 43.834896 Å^3
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.99
• LOG S: -4.97
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 7