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

• ChemBase编号: 372840
• 分子式: C22H28FN3OS
• 平均质量: 401.5406232
• 单一同位素质量: 401.19371175
• SMILES: c1(scc(c1)CN1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1)C(=O)C
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H28FN3OS/c1-17(27)22-13-18(16-28-22)14-24-8-2-3-21(15-24)26-11-9-25(10-12-26)20-6-4-19(23)5-7-20/h4-7,13,16,21H,2-3,8-12,14-15H2,1H3
• InChIKey: OQBRJFNYACXYOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.91376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4242647
• LogD (pH = 7.4): 3.1755626
• Log P: 3.7503223
• 摩尔折射率: 113.8887 cm^3
• 极化性: 43.128544 Å^3
• 极化表面积: 26.79 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.19
• 极化表面积: 26.79 Å^2