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

• ChemBase编号: 437303
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)C1CC1)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c27-22(20-15-21(28-23-20)17-8-9-17)26-10-4-7-19(16-26)25-13-11-24(12-14-25)18-5-2-1-3-6-18/h1-3,5-6,15,17,19H,4,7-14,16H2
• InChIKey: XARQHZHCMSHRLV-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-phenylpiperazine
• IUPAC传统名: 1-[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-4-phenylpiperazine
• 别名: 1-{1-[(5-cyclopropyl-3-isoxazolyl)carbonyl]-3-piperidinyl}-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0161718
• LogD (pH = 7.4): 2.5884657
• Log P: 2.8674135
• 摩尔折射率: 110.1218 cm^3
• 极化性: 41.252808 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: 1.88
• LOG S: -3.95
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4