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

• ChemBase编号: 406626
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1(c(nnc1CO)CC1CCN(Cc2ccc(OC(C)C)cc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C20H30N4O2/c1-15(2)26-18-6-4-17(5-7-18)13-24-10-8-16(9-11-24)12-19-21-22-20(14-25)23(19)3/h4-7,15-16,25H,8-14H2,1-3H3
• InChIKey: AIPSWZOEQHFJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-methyl-5-[(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)methyl]-4H-1,2,4-triazol-3-yl}methanol
• IUPAC传统名: [5-({1-[(4-isopropoxyphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-1,2,4-triazol-3-yl]methanol
• 别名: (5-{[1-(4-isopropoxybenzyl)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): -1.4304839
• LogD (pH = 7.4): 0.2879344
• Log P: 1.5622938
• 摩尔折射率: 105.2539 cm^3
• 极化性: 39.88368 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.85
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7