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

• ChemBase编号: 672020
• 分子式: C23H29FN4O
• 平均质量: 396.5009632
• 单一同位素质量: 396.23253979
• SMILES: c1(nc(N2CC(CCc3c(F)cccc3)CCC2)cnc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cncc(n1)N1CCCC(C1)CCc1ccccc1F)N1CCCCC1
• InChI: InChI=1S/C23H29FN4O/c24-20-9-3-2-8-19(20)11-10-18-7-6-14-28(17-18)22-16-25-15-21(26-22)23(29)27-12-4-1-5-13-27/h2-3,8-9,15-16,18H,1,4-7,10-14,17H2
• InChIKey: GKTDLJGCOOKVPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-6-(piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-6-(piperidine-1-carbonyl)pyrazine
• 别名: 2-{3-[2-(2-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: 42.33779 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