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

• ChemBase编号: 727175
• 分子式: C26H31N5O
• 平均质量: 429.55724
• 单一同位素质量: 429.25286064
• SMILES: N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCC(CC1)NCCc1nccnc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCc1nccnc1)CCc1ccccc1
• InChI: InChI=1S/C26H31N5O/c32-26(11-6-21-4-2-1-3-5-21)30-23-7-9-25(10-8-23)31-18-13-22(14-19-31)28-15-12-24-20-27-16-17-29-24/h1-5,7-10,16-17,20,22,28H,6,11-15,18-19H2,(H,30,32)
• InChIKey: SAVSURIOOLEVSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.778092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35355702
• LogD (pH = 7.4): 0.59250784
• Log P: 2.8492796
• 摩尔折射率: 129.3049 cm^3
• 极化性: 49.209385 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -5.81
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 9