1-[4-(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-phenylethan-1-one

• ChemBase编号: 518570
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1c(nn(c1C1CCN(C(=O)Cc2ccccc2)CC1)CCCC)C1CC1
• Canonical SMILES: CCCCn1nc(nc1C1CCN(CC1)C(=O)Cc1ccccc1)C1CC1
• InChI: InChI=1S/C22H30N4O/c1-2-3-13-26-22(23-21(24-26)18-9-10-18)19-11-14-25(15-12-19)20(27)16-17-7-5-4-6-8-17/h4-8,18-19H,2-3,9-16H2,1H3
• InChIKey: NQJKSKDJEXXYGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[4-(2-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-phenylethanone
• 别名: 4-(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(phenylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9149191
• LogD (pH = 7.4): 3.9149678
• Log P: 3.9149685
• 摩尔折射率: 119.1928 cm^3
• 极化性: 41.21743 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.37
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7