3-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase编号: 744452
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCC(CC1)Oc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)C(Cn1nc(nc1C)C)C
• InChI: InChI=1S/C20H28N4O3/c1-14(13-24-16(3)21-15(2)22-24)20(25)23-11-9-19(10-12-23)27-18-7-5-17(26-4)6-8-18/h5-8,14,19H,9-13H2,1-4H3
• InChIKey: HQQUXMOMGCTKPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-methylpropan-1-one
• 别名: 1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-4-(4-methoxyphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7589574
• LogD (pH = 7.4): 1.7598848
• Log P: 1.7598966
• 摩尔折射率: 114.6221 cm^3
• 极化性: 39.63647 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.6
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6