1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 317901
• 分子式: C19H19F2N3O2
• 平均质量: 359.3698664
• 单一同位素质量: 359.1445333
• SMILES: c1(C(=O)C2CN(C(=O)CCc3nccnc3)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)CCc1cnccn1)F
• InChI: InChI=1S/C19H19F2N3O2/c20-14-3-5-17(21)16(10-14)19(26)13-2-1-9-24(12-13)18(25)6-4-15-11-22-7-8-23-15/h3,5,7-8,10-11,13H,1-2,4,6,9,12H2
• InChIKey: QQYHPAKTHUQPHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• 别名: (2,5-difluorophenyl){1-[3-(2-pyrazinyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.329677
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4031998
• LogD (pH = 7.4): 1.4032043
• Log P: 1.4032044
• 摩尔折射率: 91.3224 cm^3
• 极化性: 34.653183 Å^3
• 极化表面积: 63.16 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: 0
• Log P: 0.9
• LOG S: -3.15
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5