2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-5-methylpyrazine

• ChemBase编号: 707346
• 分子式: C19H21F2N3O
• 平均质量: 345.3863464
• 单一同位素质量: 345.16526875
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H21F2N3O/c1-13-10-23-18(11-22-13)19(25)24-8-2-3-15(12-24)5-4-14-6-7-16(20)17(21)9-14/h6-7,9-11,15H,2-5,8,12H2,1H3
• InChIKey: XGPRQMMCMAQLRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-5-methylpyrazine
• IUPAC传统名: 2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-5-methylpyrazine
• 别名: 2-({3-[2-(3,4-difluorophenyl)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): 2.8767965
• LogD (pH = 7.4): 2.876798
• Log P: 2.876798
• 摩尔折射率: 91.1789 cm^3
• 极化性: 34.197147 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: 2.92
• LOG S: -5.56
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4