4-[5-(cyclopent-3-en-1-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

• ChemBase编号: 595682
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: n1c(n(nc1C1COCC1)C1CCN(CC1)C)C1CC=CC1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1C1CC=CC1)C1COCC1
• InChI: InChI=1S/C17H26N4O/c1-20-9-6-15(7-10-20)21-17(13-4-2-3-5-13)18-16(19-21)14-8-11-22-12-14/h2-3,13-15H,4-12H2,1H3
• InChIKey: QHPCYTPMEADJBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(cyclopent-3-en-1-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine
• IUPAC传统名: 4-[5-(cyclopent-3-en-1-yl)-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]-1-methylpiperidine
• 别名: 4-[5-cyclopent-3-en-1-yl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2986408
• LogD (pH = 7.4): 0.46216148
• Log P: 1.714512
• 摩尔折射率: 100.3652 cm^3
• 极化性: 33.42804 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.45
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3