1-({3-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol

• ChemBase编号: 586227
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: c1(C(=O)N2CC(N(CC2)C(C)C)CC)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1noc(c1)CN1CCC(CC1)O
• InChI: InChI=1S/C19H32N4O3/c1-4-15-12-22(9-10-23(15)14(2)3)19(25)18-11-17(26-20-18)13-21-7-5-16(24)6-8-21/h11,14-16,24H,4-10,12-13H2,1-3H3
• InChIKey: CYHAIWPUWOQSBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-{[3-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• 别名: 1-({3-[(3-ethyl-4-isopropylpiperazin-1-yl)carbonyl]isoxazol-5-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7254534
• LogD (pH = 7.4): 0.2166704
• Log P: 0.7606914
• 摩尔折射率: 102.3046 cm^3
• 极化性: 39.010395 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: -1.19
• LOG S: -2.15
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5