1-(cyclohexylmethyl)-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 520552
• 分子式: C18H30N4S
• 平均质量: 334.5226
• 单一同位素质量: 334.21911798
• SMILES: n1(c(nnc1SCC=C)C1CN(CC2CCCCC2)CCC1)C
• Canonical SMILES: C=CCSc1nnc(n1C)C1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H30N4S/c1-3-12-23-18-20-19-17(21(18)2)16-10-7-11-22(14-16)13-15-8-5-4-6-9-15/h3,15-16H,1,4-14H2,2H3
• InChIKey: PMHLEKSKUASVLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(cyclohexylmethyl)-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 3-[5-(allylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(cyclohexylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.61510795
• LogD (pH = 7.4): 2.0485957
• Log P: 3.9378204
• 摩尔折射率: 101.3278 cm^3
• 极化性: 38.47098 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -5.17
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6