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

• ChemBase编号: 376788
• 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(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C19H22FN3O/c1-14-11-22-18(12-21-14)19(24)23-9-3-5-16(13-23)8-7-15-4-2-6-17(20)10-15/h2,4,6,10-12,16H,3,5,7-9,13H2,1H3
• InChIKey: LWUYUKGVAQHZSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-methylpyrazine
• IUPAC传统名: 2-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-methylpyrazine
• 别名: 2-({3-[2-(3-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: 34.48486 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: -5.22
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4