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

• ChemBase编号: 662990
• 分子式: C14H19ClN4S2
• 平均质量: 342.91046
• 单一同位素质量: 342.07396631
• SMILES: n1(c(nnc1SCc1sc(cc1)Cl)CC1CCNCC1)C
• Canonical SMILES: Clc1ccc(s1)CSc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C14H19ClN4S2/c1-19-13(8-10-4-6-16-7-5-10)17-18-14(19)20-9-11-2-3-12(15)21-11/h2-3,10,16H,4-9H2,1H3
• InChIKey: FYVNJNUESAWBHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{[(5-chlorothiophen-2-yl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 4-[(5-{[(5-chlorothiophen-2-yl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 4-[(5-{[(5-chloro-2-thienyl)methyl]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): -0.082552195
• LogD (pH = 7.4): 0.37476394
• Log P: 3.1493287
• 摩尔折射率: 91.4757 cm^3
• 极化性: 34.904236 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: 2.3
• LOG S: -2.65
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5