2-(3-{[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propane-1,3-diol

• ChemBase编号: 521159
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1nc(cn1CC1CN(C(CO)CO)CCC1)c1ccc(cc1)C
• Canonical SMILES: OCC(N1CCCC(C1)Cn1nnc(c1)c1ccc(cc1)C)CO
• InChI: InChI=1S/C18H26N4O2/c1-14-4-6-16(7-5-14)18-11-22(20-19-18)10-15-3-2-8-21(9-15)17(12-23)13-24/h4-7,11,15,17,23-24H,2-3,8-10,12-13H2,1H3
• InChIKey: BKAUSIDQFLYOFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propane-1,3-diol
• IUPAC传统名: 2-(3-{[4-(4-methylphenyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propane-1,3-diol
• 别名: 2-(3-{[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinyl)-1,3-propanediol

理论计算性质

JChem

• Acid pKa: 14.738234
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4681811
• LogD (pH = 7.4): 0.08116732
• Log P: 1.7752538
• 摩尔折射率: 105.5489 cm^3
• 极化性: 37.50763 Å^3
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.26
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 6