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

• ChemBase编号: 464484
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C23H32N4O3/c1-17(2)22-15-19(24-30-22)23(28)27-10-6-7-18(16-27)25-11-13-26(14-12-25)20-8-4-5-9-21(20)29-3/h4-5,8-9,15,17-18H,6-7,10-14,16H2,1-3H3
• InChIKey: KTFRWUHGGHLUKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6052572
• LogD (pH = 7.4): 3.009603
• Log P: 3.173468
• 摩尔折射率: 118.3872 cm^3
• 极化性: 44.505516 Å^3
• 极化表面积: 62.05 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: 2.24
• LOG S: -3.74
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 3