{1-[(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methanol

• ChemBase编号: 704430
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: n1nc(cn1CC1CCN(Cc2cc(SC)ccc2)CC1)CO
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)Cn1nnc(c1)CO
• InChI: InChI=1S/C17H24N4OS/c1-23-17-4-2-3-15(9-17)10-20-7-5-14(6-8-20)11-21-12-16(13-22)18-19-21/h2-4,9,12,14,22H,5-8,10-11,13H2,1H3
• InChIKey: BFENIAMDRJSMNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC传统名: {1-[(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)methyl]-1,2,3-triazol-4-yl}methanol
• 别名: [1-({1-[3-(methylthio)benzyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.9049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7609502
• LogD (pH = 7.4): 0.9756779
• Log P: 2.1744492
• 摩尔折射率: 107.2527 cm^3
• 极化性: 36.79812 Å^3
• 极化表面积: 54.18 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: 1
• Log P: 1.46
• LOG S: -1.86
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6