1-[(2-chloro-6-fluorophenyl)methyl]-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 656731
• 分子式: C17H22ClFN4S
• 平均质量: 368.8997832
• 单一同位素质量: 368.12377362
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2c(F)cccc2Cl)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H22ClFN4S/c1-22-16(20-21-17(22)24-2)10-12-6-8-23(9-7-12)11-13-14(18)4-3-5-15(13)19/h3-5,12H,6-11H2,1-2H3
• InChIKey: WAUHUUNZTQFDPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 1-(2-chloro-6-fluorobenzyl)-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): 1.86807
• LogD (pH = 7.4): 3.4305236
• Log P: 3.699979
• 摩尔折射率: 100.7338 cm^3
• 极化性: 37.69258 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.6
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5