1-(5-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 486588
• 分子式: C22H26FN3O2S
• 平均质量: 415.5241432
• 单一同位素质量: 415.17297631
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C22H26FN3O2S/c1-16(27)20-8-9-21(29-20)22(28)26-10-2-3-19(15-26)25-13-11-24(12-14-25)18-6-4-17(23)5-7-18/h4-9,19H,2-3,10-15H2,1H3
• InChIKey: IYUZEDMXXAZNIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(5-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-[5-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.686528
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4267194
• LogD (pH = 7.4): 3.2102547
• Log P: 3.2393572
• 摩尔折射率: 114.0019 cm^3
• 极化性: 42.651745 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.06
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4