1-(2-fluorophenyl)-4-({4-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)piperazine

• ChemBase编号: 319974
• 分子式: C25H28FN5O2
• 平均质量: 449.5205232
• 单一同位素质量: 449.22270338
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)nc(oc1)CN1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)Cc1occ(n1)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C25H28FN5O2/c26-19-7-1-2-9-22(19)30-15-13-29(14-16-30)17-24-28-21(18-33-24)25(32)31-12-6-4-10-23(31)20-8-3-5-11-27-20/h1-3,5,7-9,11,18,23H,4,6,10,12-17H2
• InChIKey: DIKUMDGKCLEUDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-({4-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-({4-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)piperazine
• 别名: 1-(2-fluorophenyl)-4-[(4-{[2-(2-pyridinyl)-1-piperidinyl]carbonyl}-1,3-oxazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9397292
• LogD (pH = 7.4): 3.1418853
• Log P: 3.1450799
• 摩尔折射率: 123.7227 cm^3
• 极化性: 46.73908 Å^3
• 极化表面积: 65.71 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: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -4.17
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5