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

• ChemBase编号: 527258
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(nnc1CO)CC1CCN(Cc2cc(c(cc2)OC)CC=C)CC1)C
• Canonical SMILES: C=CCc1cc(ccc1OC)CN1CCC(CC1)Cc1nnc(n1C)CO
• InChI: InChI=1S/C21H30N4O2/c1-4-5-18-12-17(6-7-19(18)27-3)14-25-10-8-16(9-11-25)13-20-22-23-21(15-26)24(20)2/h4,6-7,12,16,26H,1,5,8-11,13-15H2,2-3H3
• InChIKey: UKXVYXNMWACUFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}piperidin-4-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol
• IUPAC传统名: {5-[(1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}piperidin-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}methanol
• 别名: (5-{[1-(3-allyl-4-methoxybenzyl)piperidin-4-yl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.839788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.084379
• LogD (pH = 7.4): 0.6413382
• Log P: 1.8874815
• 摩尔折射率: 110.3738 cm^3
• 极化性: 41.481083 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.14
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8