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

• ChemBase编号: 671474
• 分子式: C16H20ClFN4S
• 平均质量: 354.8732032
• 单一同位素质量: 354.10812356
• SMILES: n1(c(nnc1SCc1c(ccc(c1)F)Cl)CC1CCNCC1)C
• Canonical SMILES: Fc1ccc(c(c1)CSc1nnc(n1C)CC1CCNCC1)Cl
• InChI: InChI=1S/C16H20ClFN4S/c1-22-15(8-11-4-6-19-7-5-11)20-21-16(22)23-10-12-9-13(18)2-3-14(12)17/h2-3,9,11,19H,4-8,10H2,1H3
• InChIKey: DZXHRBAQYDBZQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{[(2-chloro-5-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 4-[(5-{[(2-chloro-5-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 4-({5-[(2-chloro-5-fluorobenzyl)thio]-4-methyl-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: 1
• LogD (pH = 5.5): -0.0187301
• LogD (pH = 7.4): 0.4385885
• Log P: 3.2131531
• 摩尔折射率: 95.4883 cm^3
• 极化性: 35.852543 Å^3
• 极化表面积: 42.74 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: 1
• Log P: 2.52
• LOG S: -2.93
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5