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

• ChemBase编号: 689462
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1c([nH]nc1C)SCCNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C18H25N5OS/c1-14-20-18(22-21-14)25-12-9-19-17(24)16-7-5-15(6-8-16)13-23-10-3-2-4-11-23/h5-8H,2-4,9-13H2,1H3,(H,19,24)(H,20,21,22)
• InChIKey: ZHUWFGVFQSWENY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.258843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45750007
• LogD (pH = 7.4): 1.179729
• Log P: 1.8236866
• 摩尔折射率: 104.7281 cm^3
• 极化性: 39.03934 Å^3
• 极化表面积: 73.91 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: 2.04
• LOG S: -3.56
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7