1-[(4-methyl-5-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]azepane

• ChemBase编号: 691125
• 分子式: C19H35N5S
• 平均质量: 365.5797
• 单一同位素质量: 365.26131715
• SMILES: n1(c(nnc1C1CCN(CC1)CCCSC)CN1CCCCCC1)C
• Canonical SMILES: CSCCCN1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C19H35N5S/c1-22-18(16-24-10-5-3-4-6-11-24)20-21-19(22)17-8-13-23(14-9-17)12-7-15-25-2/h17H,3-16H2,1-2H3
• InChIKey: JKGNFVJFRCAFFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-5-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]azepane
• IUPAC传统名: 1-[(4-methyl-5-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]azepane
• 别名: 1-[(4-methyl-5-{1-[3-(methylthio)propyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0757523
• LogD (pH = 7.4): 0.09544555
• Log P: 2.0454252
• 摩尔折射率: 110.7427 cm^3
• 极化性: 42.067066 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.56
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7