3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl]propanoic acid

• ChemBase编号: 793366
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: n1(ncc(c1)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)C(C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C20H35N5O2/c1-16(2)25-14-17(12-21-25)13-23-7-6-19(18(15-23)4-5-20(26)27)24-10-8-22(3)9-11-24/h12,14,16,18-19H,4-11,13,15H2,1-3H3,(H,26,27)/t18-,19+/m1/s1
• InChIKey: BLBYTVLUZONFJC-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(1-isopropylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 1.8513598
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.688953
• LogD (pH = 7.4): -2.0465415
• Log P: -1.8281364
• 摩尔折射率: 119.4565 cm^3
• 极化性: 41.99283 Å^3
• 极化表面积: 64.84 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: 1
• Log P: 0.03
• LOG S: -4.05
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 7