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

• ChemBase编号: 786115
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)CCCn2ncnc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CCCn1cncn1
• InChI: InChI=1S/C21H24N4O2/c26-20-13-24(21(27)6-3-10-25-15-22-14-23-25)11-9-19(20)18-8-7-16-4-1-2-5-17(16)12-18/h1-2,4-5,7-8,12,14-15,19-20,26H,3,6,9-11,13H2/t19-,20+/m0/s1
• InChIKey: VHLFBVJBOFDVNT-VQTJNVASSA-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]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: (3S*,4S*)-4-(2-naphthyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.462102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6221238
• LogD (pH = 7.4): 1.622366
• Log P: 1.622369
• 摩尔折射率: 115.8104 cm^3
• 极化性: 41.022526 Å^3
• 极化表面积: 71.25 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: 2.2
• LOG S: -3.74
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5