1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

• ChemBase编号: 428213
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1c(onc1CC1CC1)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C16H23N5OS/c1-12-17-14(11-23-12)9-20-4-6-21(7-5-20)10-16-18-15(19-22-16)8-13-2-3-13/h11,13H,2-10H2,1H3
• InChIKey: SWKOAPHYQUWQDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0886536
• LogD (pH = 7.4): 1.7921321
• Log P: 1.8151808
• 摩尔折射率: 90.9321 cm^3
• 极化性: 34.525635 Å^3
• 极化表面积: 58.29 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: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -0.89
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6