N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[2-(pyrazin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 673992
• 分子式: C27H32FN5O
• 平均质量: 461.5742832
• 单一同位素质量: 461.25908889
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(CC1)NCCc1nccnc1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCc1nccnc1)NCCc1cccc(c1)F
• InChI: InChI=1S/C27H32FN5O/c28-23-3-1-2-21(18-23)8-12-32-27(34)19-22-4-6-26(7-5-22)33-16-10-24(11-17-33)30-13-9-25-20-29-14-15-31-25/h1-7,14-15,18,20,24,30H,8-13,16-17,19H2,(H,32,34)
• InChIKey: UAHDVOYYEOINEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[2-(pyrazin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[2-(pyrazin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[2-(2-pyrazinyl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.192435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6642778
• LogD (pH = 7.4): 0.28614914
• Log P: 2.5429788
• 摩尔折射率: 132.7295 cm^3
• 极化性: 50.696037 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -6.0
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 10