(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol

• ChemBase编号: 392954
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(nn(c1)CC)C)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCn1nc(c(c1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H25N3O3/c1-3-22-10-15(13(2)20-22)9-21-7-6-16(17(23)11-21)14-4-5-18-19(8-14)25-12-24-18/h4-5,8,10,16-17,23H,3,6-7,9,11-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: CENXRXXCCJAZHG-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.470688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8499637
• LogD (pH = 7.4): 0.92302895
• Log P: 1.7281536
• 摩尔折射率: 106.6812 cm^3
• 极化性: 36.94713 Å^3
• 极化表面积: 59.75 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.93
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4