N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(piperidin-3-yl)benzamide

• ChemBase编号: 678836
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1(c(nnc1C)SCCNC(=O)c1cc(C2CNCCC2)ccc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2cccc(c2)C2CCCNC2)nnc1C
• InChI: InChI=1S/C19H27N5OS/c1-3-24-14(2)22-23-19(24)26-11-10-21-18(25)16-7-4-6-15(12-16)17-8-5-9-20-13-17/h4,6-7,12,17,20H,3,5,8-11,13H2,1-2H3,(H,21,25)
• InChIKey: WUSCYUITSXZCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(piperidin-3-yl)benzamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.002896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5068947
• LogD (pH = 7.4): -0.76428723
• Log P: 1.7097105
• 摩尔折射率: 109.1585 cm^3
• 极化性: 40.7361 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 2.49
• LOG S: -4.05
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7