(3S,4R)-4-(3-methylthiophen-2-yl)-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidin-3-ol

• ChemBase编号: 411285
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c1-13-8-10-26-18(13)15-7-9-22(12-17(15)24)19(25)16-11-23(21-20-16)14-5-3-2-4-6-14/h2-6,8,10-11,15,17,24H,7,9,12H2,1H3/t15-,17-/m1/s1
• InChIKey: DKQQZLGKHJEPGZ-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-(1-phenyl-1,2,3-triazole-4-carbonyl)piperidin-3-ol
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.361613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0625732
• LogD (pH = 7.4): 3.0625732
• Log P: 3.0625734
• 摩尔折射率: 101.3329 cm^3
• 极化性: 38.483932 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.01
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3