3-(2-methoxyphenyl)-1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 821941
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(cnn1)C)CC1CCN(C(=O)CCc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C19H26N4O2/c1-22-14-20-21-18(22)13-15-9-11-23(12-10-15)19(24)8-7-16-5-3-4-6-17(16)25-2/h3-6,14-15H,7-13H2,1-2H3
• InChIKey: UYGUPSGHGKGHGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-methoxyphenyl)-1-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(2-methoxyphenyl)propanoyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.263482
• LogD (pH = 7.4): 1.2644119
• Log P: 1.2644238
• 摩尔折射率: 98.9251 cm^3
• 极化性: 37.11505 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.29
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6