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

• ChemBase编号: 536579
• 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)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C18H25N5OS/c1-14-20-18(22-21-14)25-12-9-19-17(24)13-23-10-7-16(8-11-23)15-5-3-2-4-6-15/h2-6,16H,7-13H2,1H3,(H,19,24)(H,20,21,22)
• InChIKey: PWENWCAQUBTZCK-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}-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.394741
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6541106
• LogD (pH = 7.4): 2.1619725
• Log P: 2.2305632
• 摩尔折射率: 103.5875 cm^3
• 极化性: 39.184162 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: 2.44
• LOG S: -3.9
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7