1-[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine

• ChemBase编号: 439617
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C22H27FN4O2/c23-17-5-7-18(8-6-17)25-10-12-26(13-11-25)19-2-1-9-27(15-19)22(28)20-14-21(29-24-20)16-3-4-16/h5-8,14,16,19H,1-4,9-13,15H2
• InChIKey: HMSVYYSRYWACNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2989188
• LogD (pH = 7.4): 2.7939565
• Log P: 3.0101154
• 摩尔折射率: 110.3382 cm^3
• 极化性: 40.945534 Å^3
• 极化表面积: 52.82 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: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -4.33
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4