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

• ChemBase编号: 433014
• 分子式: C17H31N5OS
• 平均质量: 353.52594
• 单一同位素质量: 353.22493164
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(CCC1)CCSCC)C
• Canonical SMILES: CCSCCN1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H31N5OS/c1-3-24-12-9-21-6-4-5-15(13-21)17-19-18-16(20(17)2)14-22-7-10-23-11-8-22/h15H,3-14H2,1-2H3
• InChIKey: DIUAAAZVDKLSLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{1-[2-(ethylsulfanyl)ethyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(5-{1-[2-(ethylsulfanyl)ethyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-[(5-{1-[2-(ethylthio)ethyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.356033
• LogD (pH = 7.4): -0.57627356
• Log P: 0.7250601
• 摩尔折射率: 103.0066 cm^3
• 极化性: 39.076332 Å^3
• 极化表面积: 46.42 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: 0
• Log P: 1.61
• LOG S: -2.15
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7