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

• ChemBase编号: 471581
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCC(Oc2c(Cl)cccc2)CC1)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)N1CCC(CC1)Oc1ccccc1Cl
• InChI: InChI=1S/C19H25ClN4O2/c1-13(12-24-15(3)21-14(2)22-24)19(25)23-10-8-16(9-11-23)26-18-7-5-4-6-17(18)20/h4-7,13,16H,8-12H2,1-3H3
• InChIKey: YOXDUGYHDGVVOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5192297
• LogD (pH = 7.4): 2.520157
• Log P: 2.5201688
• 摩尔折射率: 112.9637 cm^3
• 极化性: 39.017845 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: 2.54
• LOG S: -4.12
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5