2-{[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-5-methylphenol

• ChemBase编号: 649001
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(Cc2c(cc(cc2)C)O)CC1
• Canonical SMILES: Cc1ccc(c(c1)O)CN1CCC(CC1)n1nnc(c1)C1CCCC1
• InChI: InChI=1S/C20H28N4O/c1-15-6-7-17(20(25)12-15)13-23-10-8-18(9-11-23)24-14-19(21-22-24)16-4-2-3-5-16/h6-7,12,14,16,18,25H,2-5,8-11,13H2,1H3
• InChIKey: CKTKCIOCAHAFOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-5-methylphenol
• IUPAC传统名: 2-{[4-(4-cyclopentyl-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-5-methylphenol
• 别名: 2-{[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]methyl}-5-methylphenol

理论计算性质

JChem

• Acid pKa: 8.384221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5232287
• LogD (pH = 7.4): 2.0206823
• Log P: 2.881634
• 摩尔折射率: 111.5969 cm^3
• 极化性: 38.387215 Å^3
• 极化表面积: 54.18 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: 1
• Log P: 2.93
• LOG S: -2.6
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4