(1-{1-[(2-methoxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 637853
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1n(cc(n1)CO)C1CCN(Cc2c(c(cc(c2)C)C)OC)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)Cc1cc(C)cc(c1OC)C
• InChI: InChI=1S/C18H26N4O2/c1-13-8-14(2)18(24-3)15(9-13)10-21-6-4-17(5-7-21)22-11-16(12-23)19-20-22/h8-9,11,17,23H,4-7,10,12H2,1-3H3
• InChIKey: RQYIPGOTAJDXBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86026174
• LogD (pH = 7.4): 0.9015969
• Log P: 1.9548029
• 摩尔折射率: 106.2214 cm^3
• 极化性: 36.122322 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.62
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5