4-[3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 576956
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: n1c(oc(n1)CCC(=O)N1CC(=O)N(Cc2cc(OC)ccc2)CC1)C1CCCCC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CCc1nnc(o1)C1CCCCC1
• InChI: InChI=1S/C23H30N4O4/c1-30-19-9-5-6-17(14-19)15-26-12-13-27(16-22(26)29)21(28)11-10-20-24-25-23(31-20)18-7-3-2-4-8-18/h5-6,9,14,18H,2-4,7-8,10-13,15-16H2,1H3
• InChIKey: IYUAJPDHJJCIBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanoyl]-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.41694
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2932591
• LogD (pH = 7.4): 1.2932593
• Log P: 1.2932593
• 摩尔折射率: 116.3831 cm^3
• 极化性: 44.250153 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.08
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6