4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(2-methoxy-4-methylbenzoyl)piperidine

• ChemBase编号: 757226
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1nc(cn1CC1CCN(C(=O)c2c(cc(cc2)C)OC)CC1)C1CC1
• Canonical SMILES: COc1cc(C)ccc1C(=O)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C20H26N4O2/c1-14-3-6-17(19(11-14)26-2)20(25)23-9-7-15(8-10-23)12-24-13-18(21-22-24)16-4-5-16/h3,6,11,13,15-16H,4-5,7-10,12H2,1-2H3
• InChIKey: KQPYRXPSVYCDPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(2-methoxy-4-methylbenzoyl)piperidine
• IUPAC传统名: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-(2-methoxy-4-methylbenzoyl)piperidine
• 别名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(2-methoxy-4-methylbenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8556182
• LogD (pH = 7.4): 2.855622
• Log P: 2.8556223
• 摩尔折射率: 112.0243 cm^3
• 极化性: 37.93831 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: 2.0
• LOG S: -3.49
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5