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

• ChemBase编号: 573073
• 分子式: C20H22FNO2S
• 平均质量: 359.4575832
• 单一同位素质量: 359.13552817
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H22FNO2S/c1-14(23)18-9-10-19(25-18)20(24)22-11-3-5-16(13-22)8-7-15-4-2-6-17(21)12-15/h2,4,6,9-10,12,16H,3,5,7-8,11,13H2,1H3
• InChIKey: FAPMIVQLOFEUIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.68685
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.255189
• LogD (pH = 7.4): 4.255189
• Log P: 4.255189
• 摩尔折射率: 98.1336 cm^3
• 极化性: 36.943466 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.84
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5