4-{[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(propan-2-yl)piperidine

• ChemBase编号: 431893
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: n1c(noc1CC1CCN(CC1)C(C)C)CC1OCCC1
• Canonical SMILES: CC(N1CCC(CC1)Cc1onc(n1)CC1CCCO1)C
• InChI: InChI=1S/C16H27N3O2/c1-12(2)19-7-5-13(6-8-19)10-16-17-15(18-21-16)11-14-4-3-9-20-14/h12-14H,3-11H2,1-2H3
• InChIKey: OTGHTAQHIPAWDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1045542
• LogD (pH = 7.4): 0.4380087
• Log P: 2.2866066
• 摩尔折射率: 83.572 cm^3
• 极化性: 31.83038 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -1.63
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5