3-[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 533186
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCN(c4ncccc4)CC3)CCC2)noc(c1)CC
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C23H31N5O3/c1-2-19-16-20(25-31-19)23(30)28-11-5-6-18(17-28)8-9-22(29)27-14-12-26(13-15-27)21-7-3-4-10-24-21/h3-4,7,10,16,18H,2,5-6,8-9,11-15,17H2,1H3
• InChIKey: BWFZEOUTQMEPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-(3-{1-[(5-ethyl-3-isoxazolyl)carbonyl]-3-piperidinyl}propanoyl)-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• Log P: 2.2833867
• 摩尔折射率: 119.4753 cm^3
• 极化性: 44.4811 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4163481
• LogD (pH = 7.4): 2.2414505

Provided by Chembridge

• Log P: 0.1
• LOG S: -4.84
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0