2-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-methylpyrazine

• ChemBase编号: 397683
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C19H22FN3O/c1-14-11-22-18(12-21-14)19(24)23-10-4-5-15(13-23)8-9-16-6-2-3-7-17(16)20/h2-3,6-7,11-12,15H,4-5,8-10,13H2,1H3
• InChIKey: UHHAMRCPRCNHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-methylpyrazine
• IUPAC传统名: 2-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-methylpyrazine
• 别名: 2-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7340946
• LogD (pH = 7.4): 2.734096
• Log P: 2.734096
• 摩尔折射率: 90.9625 cm^3
• 极化性: 34.486214 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: 2.85
• LOG S: -5.05
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4