2-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-6-(piperidine-1-carbonyl)pyrazine

• ChemBase编号: 478179
• 分子式: C23H29FN4O
• 平均质量: 396.5009632
• 单一同位素质量: 396.23253979
• SMILES: c1(nc(N2CC(CCc3cc(F)ccc3)CCC2)cnc1)C(=O)N1CCCCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)c1cncc(n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H29FN4O/c24-20-8-4-6-18(14-20)9-10-19-7-5-13-28(17-19)22-16-25-15-21(26-22)23(29)27-11-2-1-3-12-27/h4,6,8,14-16,19H,1-3,5,7,9-13,17H2
• InChIKey: YLSUPYJUERDXPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-6-(piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-6-(piperidine-1-carbonyl)pyrazine
• 别名: 2-{3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}-6-(1-piperidinylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1555924
• LogD (pH = 7.4): 4.1555934
• Log P: 4.1555934
• 摩尔折射率: 113.2551 cm^3
• 极化性: 42.33643 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.24
• LOG S: -5.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5