3-[(3R,4S)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 394467
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(n2c(nc1C)cccc2)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)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C22H33N5O2/c1-17-20(27-9-4-3-5-21(27)23-17)16-25-10-8-19(18(15-25)6-7-22(28)29)26-13-11-24(2)12-14-26/h3-5,9,18-19H,6-8,10-16H2,1-2H3,(H,28,29)/t18-,19+/m1/s1
• InChIKey: IVQRAKPRMBLYJL-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9121108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.4241037
• LogD (pH = 7.4): -2.5202966
• Log P: -2.195246
• 摩尔折射率: 115.7331 cm^3
• 极化性: 44.46294 Å^3
• 极化表面积: 64.32 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: 0.8
• LOG S: -4.87
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6