4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-(oxolane-2-carbonyl)piperidine

• ChemBase编号: 451151
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1nc(cn1CC1CCN(C(=O)C2OCCC2)CC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCO1)N1CCC(CC1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C18H28N4O2/c23-18(17-6-3-11-24-17)21-9-7-14(8-10-21)12-22-13-16(19-20-22)15-4-1-2-5-15/h13-15,17H,1-12H2
• InChIKey: UXVDJBUTUXTGGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-(oxolane-2-carbonyl)piperidine
• IUPAC传统名: 4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-1-(oxolane-2-carbonyl)piperidine
• 别名: 4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-(tetrahydro-2-furanylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.953323
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9784632
• LogD (pH = 7.4): 1.9784671
• Log P: 1.9784672
• 摩尔折射率: 102.7911 cm^3
• 极化性: 35.304554 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.9
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4