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

• ChemBase编号: 652873
• 分子式: C18H33N5OS
• 平均质量: 367.55252
• 单一同位素质量: 367.2405817
• SMILES: n1(c(nnc1C1CCN(CC1)CCSCC)CN1CCC(CC1)O)C
• Canonical SMILES: CCSCCN1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C18H33N5OS/c1-3-25-13-12-22-8-4-15(5-9-22)18-20-19-17(21(18)2)14-23-10-6-16(24)7-11-23/h15-16,24H,3-14H2,1-2H3
• InChIKey: BAUQNFBYGFTXIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{1-[2-(ethylsulfanyl)ethyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(5-{1-[2-(ethylsulfanyl)ethyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
• 别名: 1-[(5-{1-[2-(ethylthio)ethyl]piperidin-4-yl}-4-methyl-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): -3.924072
• LogD (pH = 7.4): -1.3006582
• Log P: 0.10571269
• 摩尔折射率: 107.8104 cm^3
• 极化性: 40.844715 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: 1.04
• LOG S: -1.76
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7