1-(3-{[3-(3-hydroxypiperidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy}phenyl)ethan-1-one

• ChemBase编号: 650612
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C18H21N3O4/c1-12(22)13-4-2-6-16(8-13)25-11-14-9-17(20-19-14)18(24)21-7-3-5-15(23)10-21/h2,4,6,8-9,15,23H,3,5,7,10-11H2,1H3,(H,19,20)
• InChIKey: URSRSHBTQSYAKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(3-hydroxypiperidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[5-(3-hydroxypiperidine-1-carbonyl)-2H-pyrazol-3-yl]methoxy}phenyl)ethanone
• 别名: 1-[3-({3-[(3-hydroxy-1-piperidinyl)carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 10.081395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7811732
• LogD (pH = 7.4): 0.78030413
• Log P: 0.78118557
• 摩尔折射率: 93.1048 cm^3
• 极化性: 34.966667 Å^3
• 极化表面积: 95.52 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: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -4.22
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5