2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

• ChemBase编号: 626214
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: n1c(noc1CCNC(=O)CC1N(C2CCCC2)CCNC1=O)c1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H27N5O3/c27-18(14-17-21(28)23-12-13-26(17)16-8-4-5-9-16)22-11-10-19-24-20(25-29-19)15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,22,27)(H,23,28)
• InChIKey: PFKQUIASBAWBPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.80134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19813283
• LogD (pH = 7.4): 1.4612533
• Log P: 1.842059
• 摩尔折射率: 119.1502 cm^3
• 极化性: 42.15555 Å^3
• 极化表面积: 100.36 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: 2
• Log P: 1.87
• LOG S: -2.5
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 7