3-[(3R,4S)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 576892
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: c1(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C)C
• InChI: InChI=1S/C21H35N5O2/c1-4-5-17-14-22-16(2)23-21(17)26-9-8-19(18(15-26)6-7-20(27)28)25-12-10-24(3)11-13-25/h14,18-19H,4-13,15H2,1-3H3,(H,27,28)/t18-,19+/m1/s1
• InChIKey: AELKHZMZSBMGDU-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6979954
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8867233
• LogD (pH = 7.4): -0.31772733
• Log P: -0.33492213
• 摩尔折射率: 113.117 cm^3
• 极化性: 42.93691 Å^3
• 极化表面积: 72.8 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: 1.21
• LOG S: -5.14
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7