1-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine

• ChemBase编号: 776420
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(OC)cccc4)CC3)CCC2)c(onc1C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C22H30N4O3/c1-16-21(17(2)29-23-16)22(27)26-10-6-7-18(15-26)24-11-13-25(14-12-24)19-8-4-5-9-20(19)28-3/h4-5,8-9,18H,6-7,10-15H2,1-3H3
• InChIKey: LGHDJYADYFWBIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• IUPAC传统名: 1-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• 别名: 1-{1-[(3,5-dimethyl-4-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): 0.5337571
• LogD (pH = 7.4): 1.8893806
• Log P: 2.0314927
• 摩尔折射率: 114.3551 cm^3
• 极化性: 42.58627 Å^3
• 极化表面积: 62.05 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: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.18
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 3