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

• ChemBase编号: 830519
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c(noc1CN1CCN(C2Cc3c(CC2)cccc3)CC1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1noc(n1)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25N5O/c1-2-6-18-15-19(9-8-17(18)5-1)27-13-11-26(12-14-27)16-21-24-22(25-28-21)20-7-3-4-10-23-20/h1-7,10,19H,8-9,11-16H2
• InChIKey: XMIURZWQSZYFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9924069
• LogD (pH = 7.4): 2.7838666
• Log P: 3.741008
• 摩尔折射率: 120.4245 cm^3
• 极化性: 42.444042 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.16
• LOG S: -2.44
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4