(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(4-methyl-1H-imidazole-5-carbonyl)piperidin-3-ol

• ChemBase编号: 692966
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c(nc[nH]1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C17H19N3O4/c1-10-16(19-8-18-10)17(22)20-5-4-12(13(21)7-20)11-2-3-14-15(6-11)24-9-23-14/h2-3,6,8,12-13,21H,4-5,7,9H2,1H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: GCODDURLEAYNHS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(4-methyl-1H-imidazole-5-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-methyl-3H-imidazole-4-carbonyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 10.920166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.029391026
• LogD (pH = 7.4): 0.09950744
• Log P: 0.1016123
• 摩尔折射率: 86.1906 cm^3
• 极化性: 32.965107 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.01
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 2