3-[(3R,4S)-1-(5-methyl-1,2-oxazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 757976
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)c(onc1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cnoc1C
• InChI: InChI=1S/C18H30N4O3/c1-14-16(12-19-25-14)18(24)22-6-5-17(15(13-22)4-3-11-23)21-9-7-20(2)8-10-21/h12,15,17,23H,3-11,13H2,1-2H3/t15-,17+/m1/s1
• InChIKey: LQAJTFMZNJJYLP-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(5-methyl-1,2-oxazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(5-methyl-1,2-oxazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(5-methylisoxazol-4-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4549081
• LogD (pH = 7.4): -1.7825549
• Log P: -0.35894707
• 摩尔折射率: 98.5698 cm^3
• 极化性: 37.09873 Å^3
• 极化表面积: 73.05 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: -2.03
• LOG S: -1.33
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5