2-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-4H-chromen-4-one

• ChemBase编号: 672912
• 分子式: C25H26FN3O3
• 平均质量: 435.4906432
• 单一同位素质量: 435.19581993
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(F)cccc4)CC3)CCC2)cc(=O)c2c(o1)cccc2
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C25H26FN3O3/c26-20-8-2-3-9-21(20)28-14-12-27(13-15-28)18-6-5-11-29(17-18)25(31)24-16-22(30)19-7-1-4-10-23(19)32-24/h1-4,7-10,16,18H,5-6,11-15,17H2
• InChIKey: YSWCVOCBWAESQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-4H-chromen-4-one
• IUPAC传统名: 2-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}chromen-4-one
• 别名: 2-({3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.105187
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3711755
• LogD (pH = 7.4): 3.263192
• Log P: 3.3026674
• 摩尔折射率: 122.2043 cm^3
• 极化性: 45.70493 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -4.44
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3