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

• ChemBase编号: 762885
• 分子式: C18H33N5OS
• 平均质量: 367.55252
• 单一同位素质量: 367.2405817
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CCCSC)CCC1)C
• Canonical SMILES: CSCCCN1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C18H33N5OS/c1-21-17(14-23-10-6-16(24)7-11-23)19-20-18(21)15-5-3-8-22(13-15)9-4-12-25-2/h15-16,24H,3-14H2,1-2H3
• InChIKey: GXDJRUYIYLFTFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.17925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9257584
• LogD (pH = 7.4): -1.4000635
• Log P: 0.22445735
• 摩尔折射率: 107.57 cm^3
• 极化性: 40.843018 Å^3
• 极化表面积: 57.42 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.56
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7