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

• ChemBase编号: 750812
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1nc(cn1CC1CCN(Cc2c(cc(cc2)OC)C)CC1)CO
• Canonical SMILES: COc1ccc(c(c1)C)CN1CCC(CC1)Cn1nnc(c1)CO
• InChI: InChI=1S/C18H26N4O2/c1-14-9-18(24-2)4-3-16(14)11-21-7-5-15(6-8-21)10-22-12-17(13-23)19-20-22/h3-4,9,12,15,23H,5-8,10-11,13H2,1-2H3
• InChIKey: RBAWSBJPCWHBJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9049015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2556067
• LogD (pH = 7.4): 0.37416726
• Log P: 1.9019823
• 摩尔折射率: 105.9982 cm^3
• 极化性: 36.198772 Å^3
• 极化表面积: 63.41 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: 1
• Log P: 1.26
• LOG S: -1.68
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6