ethyl 4-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 452366
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: c1(C(=O)N2CC(N3CCN(C(=O)OCC)CC3)CCC2)cc(no1)C(C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C19H30N4O4/c1-4-26-19(25)22-10-8-21(9-11-22)15-6-5-7-23(13-15)18(24)17-12-16(14(2)3)20-27-17/h12,14-15H,4-11,13H2,1-3H3
• InChIKey: DWJFGUQBZFSWHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(3-isopropyl-5-isoxazolyl)carbonyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7050145
• LogD (pH = 7.4): 1.4397177
• Log P: 1.4649991
• 摩尔折射率: 101.966 cm^3
• 极化性: 38.737053 Å^3
• 极化表面积: 79.12 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: 0
• Log P: 2.17
• LOG S: -3.48
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 2