2-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-5-methylpyrazine

• ChemBase编号: 503485
• 分子式: C21H26FN5O
• 平均质量: 383.4624432
• 单一同位素质量: 383.2121387
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C21H26FN5O/c1-16-13-24-19(14-23-16)21(28)27-8-4-5-17(15-27)25-9-11-26(12-10-25)20-7-3-2-6-18(20)22/h2-3,6-7,13-14,17H,4-5,8-12,15H2,1H3
• InChIKey: NXJKVIRTPGUHON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-5-methylpyrazine
• IUPAC传统名: 2-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-5-methylpyrazine
• 别名: 2-({3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3395949
• LogD (pH = 7.4): 1.6074883
• Log P: 1.7182647
• 摩尔折射率: 106.8308 cm^3
• 极化性: 40.192932 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.93
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3