1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one

• ChemBase编号: 612664
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1c(n[nH]c1)SCC(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CSc1n[nH]cn1
• InChI: InChI=1S/C19H20N4O2S/c24-17-10-23(18(25)11-26-19-20-12-21-22-19)8-7-16(17)15-6-5-13-3-1-2-4-14(13)9-15/h1-6,9,12,16-17,24H,7-8,10-11H2,(H,20,21,22)/t16-,17+/m0/s1
• InChIKey: BSDDZBWADCMRLL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
• 别名: (3S*,4S*)-4-(2-naphthyl)-1-[(1H-1,2,4-triazol-3-ylthio)acetyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 9.061859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.968565
• LogD (pH = 7.4): 1.9595213
• Log P: 1.9686884
• 摩尔折射率: 103.9925 cm^3
• 极化性: 40.415886 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.13
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4