1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 328533
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: N1(C(=O)Cn2cncc2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)Cn1cncc1
• InChI: InChI=1S/C20H26FN5O/c21-17-3-5-18(6-4-17)24-10-12-25(13-11-24)19-2-1-8-26(14-19)20(27)15-23-9-7-22-16-23/h3-7,9,16,19H,1-2,8,10-15H2
• InChIKey: FQVQVLFWKZKYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(imidazol-1-yl)ethanone
• 别名: 1-(4-fluorophenyl)-4-[1-(1H-imidazol-1-ylacetyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9877027
• LogD (pH = 7.4): 1.1281526
• Log P: 1.5619955
• 摩尔折射率: 103.605 cm^3
• 极化性: 39.080902 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.44
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4