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

• ChemBase编号: 848597
• 分子式: C14H20F4N4S
• 平均质量: 352.3940128
• 单一同位素质量: 352.13448054
• SMILES: n1(c(nnc1SCC1C(C(C1)(F)F)(F)F)CC1CCNCC1)C
• Canonical SMILES: Cn1c(SCC2CC(C2(F)F)(F)F)nnc1CC1CCNCC1
• InChI: InChI=1S/C14H20F4N4S/c1-22-11(6-9-2-4-19-5-3-9)20-21-12(22)23-8-10-7-13(15,16)14(10,17)18/h9-10,19H,2-8H2,1H3
• InChIKey: NSYYOYWTXFSNHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-5-{[(2,2,3,3-tetrafluorocyclobutyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 4-[(4-methyl-5-{[(2,2,3,3-tetrafluorocyclobutyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 4-[(4-methyl-5-{[(2,2,3,3-tetrafluorocyclobutyl)methyl]thio}-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): -1.1464579
• LogD (pH = 7.4): -0.68912536
• Log P: 2.0854394
• 摩尔折射率: 82.6443 cm^3
• 极化性: 30.488478 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: 1.24
• LOG S: -1.82
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5