1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}piperidin-3-ol

• ChemBase编号: 487958
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O5/c21-12-2-1-5-20(8-12)17(22)14-6-11(18-19-14)9-23-13-3-4-15-16(7-13)25-10-24-15/h3-4,6-7,12,21H,1-2,5,8-10H2,(H,18,19)
• InChIKey: ZXWQFMJHANGSEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}piperidin-3-ol
• IUPAC传统名: 1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}piperidin-3-ol
• 别名: 1-({5-[(1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 10.081395
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8467592
• LogD (pH = 7.4): 0.8458901
• Log P: 0.84677154
• 摩尔折射率: 88.4689 cm^3
• 极化性: 33.75136 Å^3
• 极化表面积: 96.91 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: 6
• 质子供体: 2
• Log P: 0.8
• LOG S: -3.3
• 极化表面积: 96.91 Å^2
• 可自由旋转的化学键: 4