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

• ChemBase编号: 651094
• 分子式: C28H35N5O2
• 平均质量: 473.6098
• 单一同位素质量: 473.27907539
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(CC1)NCCc1nccnc1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NCCc1nccnc1
• InChI: InChI=1S/C28H35N5O2/c1-35-27-5-3-2-4-23(27)10-14-32-28(34)20-22-6-8-26(9-7-22)33-18-12-24(13-19-33)30-15-11-25-21-29-16-17-31-25/h2-9,16-17,21,24,30H,10-15,18-20H2,1H3,(H,32,34)
• InChIKey: TXYSYSVIBAYVAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.765242
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.964651
• LogD (pH = 7.4): -0.014224134
• Log P: 2.2426054
• 摩尔折射率: 138.9763 cm^3
• 极化性: 53.569637 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -5.66
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 10