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

• ChemBase编号: 545788
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)c1ccncc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1ccncc1
• InChI: InChI=1S/C18H28N4O2/c1-20-10-12-21(13-11-20)17-6-9-22(16-4-7-19-8-5-16)14-15(17)2-3-18(23)24/h4-5,7-8,15,17H,2-3,6,9-14H2,1H3,(H,23,24)/t15-,17+/m1/s1
• InChIKey: HAOXDCSDQAZTSJ-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.612877 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.9619112
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.882106
• LogD (pH = 7.4): -1.8884876
• Log P: -1.149033
• 摩尔折射率: 95.1147 cm^3

Provided by Chembridge

• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.84