3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase编号: 775325
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1c(onc1CCOC)C1CN(Cc2n(ccn2)CCC)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC(C1)c1onc(n1)CCOC
• InChI: InChI=1S/C17H27N5O2/c1-3-8-22-10-7-18-16(22)13-21-9-4-5-14(12-21)17-19-15(20-24-17)6-11-23-2/h7,10,14H,3-6,8-9,11-13H2,1-2H3
• InChIKey: LATRRDJFIVZPOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(1-propylimidazol-2-yl)methyl]piperidine
• 别名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.30377093
• LogD (pH = 7.4): 1.6745809
• Log P: 1.8598557
• 摩尔折射率: 93.528 cm^3
• 极化性: 35.217197 Å^3
• 极化表面积: 69.21 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: 1.45
• LOG S: -1.86
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8