1-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 839549
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: C(=O)(C(n1nccc1)CC)N1CCC(C(=O)c2cc(c(cc2)F)F)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)C(=O)c1ccc(c(c1)F)F)n1cccn1
• InChI: InChI=1S/C19H21F2N3O2/c1-2-17(24-9-3-8-22-24)19(26)23-10-6-13(7-11-23)18(25)14-4-5-15(20)16(21)12-14/h3-5,8-9,12-13,17H,2,6-7,10-11H2,1H3
• InChIKey: BUPAIYXIHZLFMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: (3,4-difluorophenyl){1-[2-(1H-pyrazol-1-yl)butanoyl]-4-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.154648
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7234344
• LogD (pH = 7.4): 2.7235377
• Log P: 2.7235389
• 摩尔折射率: 104.3113 cm^3
• 极化性: 35.088913 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.1
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5