N-(3-chloro-4-fluorophenyl)-3-{1-[3-(pyrazin-2-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 320815
• 分子式: C21H24ClFN4O2
• 平均质量: 418.8922632
• 单一同位素质量: 418.15718193
• SMILES: N1(C(=O)CCc2nccnc2)CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)CCc1nccnc1
• InChI: InChI=1S/C21H24ClFN4O2/c22-18-13-16(2-4-19(18)23)26-20(28)5-1-15-7-11-27(12-8-15)21(29)6-3-17-14-24-9-10-25-17/h2,4,9-10,13-15H,1,3,5-8,11-12H2,(H,26,28)
• InChIKey: ICUSIWGOOUFLOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-{1-[3-(pyrazin-2-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-{1-[3-(pyrazin-2-yl)propanoyl]piperidin-4-yl}propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-{1-[3-(2-pyrazinyl)propanoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.021868
• LogD (pH = 7.4): 2.0218725
• Log P: 2.0218728
• 摩尔折射率: 109.7011 cm^3
• 极化性: 41.684574 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.4
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7