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

• ChemBase编号: 762861
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n(cnn1)C)CC1CCN(C(=O)C(Oc2ccccc2)C)CC1
• Canonical SMILES: O=C(C(Oc1ccccc1)C)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C18H24N4O2/c1-14(24-16-6-4-3-5-7-16)18(23)22-10-8-15(9-11-22)12-17-20-19-13-21(17)2/h3-7,13-15H,8-12H2,1-2H3
• InChIKey: PHZSIDMAYLZKMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.29259
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2279127
• LogD (pH = 7.4): 1.2288425
• Log P: 1.2288544
• 摩尔折射率: 93.595 cm^3
• 极化性: 35.278103 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.29
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5