4-({5-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-propylpiperidine

• ChemBase编号: 483758
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(c2nc(no2)CC2CCN(CC2)CCC)nnn(c1)CC1OCCC1
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1nnn(c1)CC1CCCO1
• InChI: InChI=1S/C18H28N6O2/c1-2-7-23-8-5-14(6-9-23)11-17-19-18(26-21-17)16-13-24(22-20-16)12-15-4-3-10-25-15/h13-15H,2-12H2,1H3
• InChIKey: LCIWDVXJZJOMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-propylpiperidine
• IUPAC传统名: 4-({5-[1-(oxolan-2-ylmethyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-propylpiperidine
• 别名: 1-propyl-4-({5-[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0973371
• LogD (pH = 7.4): 0.3494636
• Log P: 2.3588653
• 摩尔折射率: 121.1172 cm^3
• 极化性: 38.0821 Å^3
• 极化表面积: 82.1 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: 7
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.92
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 7