1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 668959
• 分子式: C25H24FN3O2
• 平均质量: 417.4753632
• 单一同位素质量: 417.18525524
• SMILES: N1(C(=O)CCc2nccnc2)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)CCc1cnccn1
• InChI: InChI=1S/C25H24FN3O2/c26-23-15-19(8-10-22(23)18-5-2-1-3-6-18)25(31)20-7-4-14-29(17-20)24(30)11-9-21-16-27-12-13-28-21/h1-3,5-6,8,10,12-13,15-16,20H,4,7,9,11,14,17H2
• InChIKey: IHZHWHDXRZNETD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• 别名: (2-fluoro-4-biphenylyl){1-[3-(2-pyrazinyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Log P: 2.907728
• 摩尔折射率: 116.2422 cm^3
• 极化性: 45.831512 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.222633
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9077232
• LogD (pH = 7.4): 2.9077277

Provided by Chembridge

• Log P: 3.07
• LOG S: -4.95
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0