2-(3-methoxyphenyl)-1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 835983
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)Cc2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C19H26N4O2S/c1-22-17(20-21-19(22)26-3)12-14-7-9-23(10-8-14)18(24)13-15-5-4-6-16(11-15)25-2/h4-6,11,14H,7-10,12-13H2,1-3H3
• InChIKey: BXWNIZJODCZTFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(3-methoxyphenyl)-1-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethanone
• 别名: 1-[(3-methoxyphenyl)acetyl]-4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.131974
• LogD (pH = 7.4): 2.1323178
• Log P: 2.1323223
• 摩尔折射率: 106.5563 cm^3
• 极化性: 40.185913 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.32
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6