2-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 853950
• 分子式: C18H19F2N3O
• 平均质量: 331.3597664
• 单一同位素质量: 331.14961868
• SMILES: N1(C(=O)c2nccnc2)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)C(=O)c1cnccn1)F
• InChI: InChI=1S/C18H19F2N3O/c19-15-4-1-5-16(20)14(15)7-6-13-3-2-10-23(12-13)18(24)17-11-21-8-9-22-17/h1,4-5,8-9,11,13H,2-3,6-7,10,12H2
• InChIKey: GFOUTWWNVMOMAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}pyrazine
• 别名: 2-({3-[2-(2,6-difluorophenyl)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): 2.7454276
• LogD (pH = 7.4): 2.7454278
• Log P: 2.7454278
• 摩尔折射率: 86.5874 cm^3
• 极化性: 32.446243 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: 2.5
• LOG S: -4.37
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4