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

• ChemBase编号: 741415
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCN(c4ncccc4)CC3)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C24H33N5O3/c1-3-20-23(18(2)32-26-20)24(31)29-12-6-7-19(17-29)9-10-22(30)28-15-13-27(14-16-28)21-8-4-5-11-25-21/h4-5,8,11,19H,3,6-7,9-10,12-17H2,1-2H3
• InChIKey: PRVDPQUEGKQMTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3398745
• LogD (pH = 7.4): 2.1649837
• Log P: 2.20692
• 摩尔折射率: 124.5417 cm^3
• 极化性: 46.23526 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -4.6
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5