1-(2-fluoro-4-methylbenzoyl)-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 527407
• 分子式: C18H23FN4OS
• 平均质量: 362.4648232
• 单一同位素质量: 362.1576606
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)c2c(cc(cc2)C)F)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)c1ccc(cc1F)C
• InChI: InChI=1S/C18H23FN4OS/c1-12-4-5-14(15(19)10-12)17(24)23-8-6-13(7-9-23)11-16-20-21-18(25-3)22(16)2/h4-5,10,13H,6-9,11H2,1-3H3
• InChIKey: ZIIHVMBXVXLVNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-4-methylbenzoyl)-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-(2-fluoro-4-methylbenzoyl)-4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 1-(2-fluoro-4-methylbenzoyl)-4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.965603
• LogD (pH = 7.4): 2.9659472
• Log P: 2.9659514
• 摩尔折射率: 101.2993 cm^3
• 极化性: 37.062424 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.28
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4