3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(trimethylpyrimidin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 729909
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)c(c(nc(n1)C)C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1nc(C)nc(c1C)C
• InChI: InChI=1S/C20H33N5O2/c1-14-15(2)21-16(3)22-20(14)25-8-7-18(17(13-25)5-6-19(26)27)24-11-9-23(4)10-12-24/h17-18H,5-13H2,1-4H3,(H,26,27)/t17-,18+/m1/s1
• InChIKey: OHJMVWDKWQXOHA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(trimethylpyrimidin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(trimethylpyrimidin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7138686
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.137008
• LogD (pH = 7.4): -1.0200069
• Log P: -0.9910999
• 摩尔折射率: 108.5065 cm^3
• 极化性: 41.021217 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -4.53
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5