2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 490278
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: N1(C(=O)c2nccnc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cnccn1
• InChI: InChI=1S/C18H20FN3O/c19-16-7-5-14(6-8-16)3-4-15-2-1-11-22(13-15)18(23)17-12-20-9-10-21-17/h5-10,12,15H,1-4,11,13H2
• InChIKey: KRRVHMXROFMWLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyrazine
• 别名: 2-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6027257
• LogD (pH = 7.4): 2.602726
• Log P: 2.602726
• 摩尔折射率: 86.371 cm^3
• 极化性: 32.722443 Å^3
• 极化表面积: 46.09 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: 2.4
• LOG S: -3.54
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4