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

• ChemBase编号: 679973
• 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(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(c1cnccn1)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H19F2N3O/c19-15-6-5-13(10-16(15)20)3-4-14-2-1-9-23(12-14)18(24)17-11-21-7-8-22-17/h5-8,10-11,14H,1-4,9,12H2
• InChIKey: BSYJNVUZJDYFEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}pyrazine
• 别名: 2-({3-[2-(3,4-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: 32.441105 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: 2.43
• LOG S: -4.64
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4