3-(3,4-difluorophenyl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 462858
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: c1(C(=O)C2CN(C(=O)CCc3cc(c(cc3)F)F)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H21F2N3O2/c1-23-10-8-22-19(23)18(26)14-3-2-9-24(12-14)17(25)7-5-13-4-6-15(20)16(21)11-13/h4,6,8,10-11,14H,2-3,5,7,9,12H2,1H3
• InChIKey: REILMJOMWCNUQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,4-difluorophenyl)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]propan-1-one
• 别名: {1-[3-(3,4-difluorophenyl)propanoyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• 摩尔折射率: 93.3887 cm^3
• 极化性: 35.029346 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
• Acid pKa: 15.694251
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.431193
• LogD (pH = 7.4): 2.447176
• Log P: 2.4473844

Provided by Chembridge

• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.49