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

• ChemBase编号: 351664
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCN(Cc4ccccc4)CC3)CCC2)noc(c1)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C24H32N4O3/c1-19-16-22(25-31-19)24(30)28-11-5-8-21(18-28)9-10-23(29)27-14-12-26(13-15-27)17-20-6-3-2-4-7-20/h2-4,6-7,16,21H,5,8-15,17-18H2,1H3
• InChIKey: XLNKXSBRSHVCPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6046132
• LogD (pH = 7.4): 2.0384657
• Log P: 2.217432
• 摩尔折射率: 120.9088 cm^3
• 极化性: 45.736744 Å^3
• 极化表面积: 69.89 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: 1.86
• LOG S: -3.09
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6