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

• ChemBase编号: 830547
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(c1noc(c1)C1CC1)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H30N4O2/c1-17-5-2-3-7-21(17)26-13-11-25(12-14-26)19-6-4-10-27(16-19)23(28)20-15-22(29-24-20)18-8-9-18/h2-3,5,7,15,18-19H,4,6,8-14,16H2,1H3
• InChIKey: CSGSUWVAPJGURP-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-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-{1-[(5-cyclopropyl-3-isoxazolyl)carbonyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5608039
• LogD (pH = 7.4): 3.1169195
• Log P: 3.3808348
• 摩尔折射率: 115.163 cm^3
• 极化性: 43.01593 Å^3
• 极化表面积: 52.82 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -4.6
• 极化表面积: 52.82 Å^2