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

• ChemBase编号: 576312
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(onc(c1)C)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)Cc1onc(c1)C
• InChI: InChI=1S/C18H30N4O3/c1-14-11-16(25-19-14)13-21-6-5-17(15(12-21)3-4-18(23)24)22-9-7-20(2)8-10-22/h11,15,17H,3-10,12-13H2,1-2H3,(H,23,24)/t15-,17+/m1/s1
• InChIKey: KGPNGKNNFSPTKC-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1509614
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.456266
• LogD (pH = 7.4): -2.8169956
• Log P: -2.60984
• 摩尔折射率: 97.2967 cm^3
• 极化性: 37.50319 Å^3
• 极化表面积: 73.05 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: -0.47
• LOG S: -3.42
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6