2-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}propan-2-ol

• ChemBase编号: 692607
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1CCC(C(O)(C)C)CC1
• Canonical SMILES: O=C(c1cc([nH]n1)COc1ccccc1)N1CCC(CC1)C(O)(C)C
• InChI: InChI=1S/C19H25N3O3/c1-19(2,24)14-8-10-22(11-9-14)18(23)17-12-15(20-21-17)13-25-16-6-4-3-5-7-16/h3-7,12,14,24H,8-11,13H2,1-2H3,(H,20,21)
• InChIKey: YJUOPZIHSCIQCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}propan-2-ol
• IUPAC传统名: 2-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}propan-2-ol
• 别名: 2-(1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}piperidin-4-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 10.084099
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9238753
• LogD (pH = 7.4): 1.9230117
• Log P: 1.9238876
• 摩尔折射率: 96.7978 cm^3
• 极化性: 36.7207 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.07
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5