1-(4-cyclopentylpiperazin-1-yl)-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one

• ChemBase编号: 831496
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H32N4O3/c1-29-20-9-6-18(7-10-20)8-11-21-24-25-22(30-21)12-13-23(28)27-16-14-26(15-17-27)19-4-2-3-5-19/h6-7,9-10,19H,2-5,8,11-17H2,1H3
• InChIKey: SHAPIQKUTFTEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentylpiperazin-1-yl)-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• IUPAC传统名: 1-(4-cyclopentylpiperazin-1-yl)-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: 1-cyclopentyl-4-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.51589704
• LogD (pH = 7.4): 1.2521448
• Log P: 1.9891459
• 摩尔折射率: 116.6233 cm^3
• 极化性: 44.459995 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.24
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7