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

• ChemBase编号: 612514
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(nnn(c1)C1CCN(Cc2c(ccs2)C)CC1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nnn(c1)C1CCN(CC1)Cc1sccc1C)c1ccccc1
• InChI: InChI=1S/C20H24N4OS/c1-15-9-12-26-19(15)14-23-10-7-17(8-11-23)24-13-18(21-22-24)20(25)16-5-3-2-4-6-16/h2-6,9,12-13,17,20,25H,7-8,10-11,14H2,1H3
• InChIKey: DZMVGJNQVHKFMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.826963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2507723
• LogD (pH = 7.4): 1.8472506
• Log P: 3.4483635
• 摩尔折射率: 115.9648 cm^3
• 极化性: 40.071503 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.35
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5