4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine

• ChemBase编号: 426468
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: n1nc(cn1CC1CCN(Cc2[nH]nc(c2)C)CC1)C1CCCC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(CC1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C18H28N6/c1-14-10-17(20-19-14)12-23-8-6-15(7-9-23)11-24-13-18(21-22-24)16-4-2-3-5-16/h10,13,15-16H,2-9,11-12H2,1H3,(H,19,20)
• InChIKey: RPYNIWAPTTZIRD-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-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidine
• 别名: 4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.609177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.036720183
• LogD (pH = 7.4): 1.7834755
• Log P: 2.387969
• 摩尔折射率: 107.5492 cm^3
• 极化性: 36.430294 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.41
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5