3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[2-(pyrazin-2-yl)acetyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 529028
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(C(=O)Cc2nccnc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)Cc1cnccn1
• InChI: InChI=1S/C19H29N5O3/c1-22-8-10-23(11-9-22)17-4-7-24(14-15(17)2-3-19(26)27)18(25)12-16-13-20-5-6-21-16/h5-6,13,15,17H,2-4,7-12,14H2,1H3,(H,26,27)/t15-,17+/m1/s1
• InChIKey: BBJWZACUFGCQIJ-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7736957
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.6118329
• LogD (pH = 7.4): -3.6175332
• Log P: -3.6074543
• 摩尔折射率: 101.0804 cm^3
• 极化性: 39.501804 Å^3
• 极化表面积: 89.87 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: 7
• 质子供体: 1
• Log P: -1.6
• LOG S: -1.88
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6