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

• ChemBase编号: 323674
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(C(=O)N2CC(N(CC2)C(C)C)C)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCN(C(C1)C)C(C)C
• InChI: InChI=1S/C18H30N4O3/c1-13(2)22-9-8-21(11-14(22)3)18(24)17-10-16(25-19-17)12-20-6-4-15(23)5-7-20/h10,13-15,23H,4-9,11-12H2,1-3H3
• InChIKey: QSHWPSVELDZLKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[3-methyl-4-(propan-2-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-{[3-(4-isopropyl-3-methylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• 别名: 1-({3-[(4-isopropyl-3-methylpiperazin-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): -2.9549007
• LogD (pH = 7.4): -0.13949488
• Log P: 0.23816903
• 摩尔折射率: 97.7806 cm^3
• 极化性: 37.174538 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.73
• LOG S: -1.59
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4