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

• ChemBase编号: 756948
• 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)n(ncc1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1ccnn1C
• InChI: InChI=1S/C17H19N3O4/c1-19-13(4-6-18-19)17(22)20-7-5-12(14(21)9-20)11-2-3-15-16(8-11)24-10-23-15/h2-4,6,8,12,14,21H,5,7,9-10H2,1H3/t12-,14+/m0/s1
• InChIKey: ZYCBQKWDPASJKO-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.467665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51655734
• LogD (pH = 7.4): 0.516572
• Log P: 0.51657224
• 摩尔折射率: 97.5477 cm^3
• 极化性: 32.95537 Å^3
• 极化表面积: 76.82 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: 1
• Log P: -0.79
• LOG S: -2.24
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 2