N-[(5-methylpyrazin-2-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 521940
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: C(=O)(NCc1ncc(nc1)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C26H30N4O2/c1-20-17-28-23(18-27-20)19-29-26(31)22-7-9-24(10-8-22)32-25-12-15-30(16-13-25)14-11-21-5-3-2-4-6-21/h2-10,17-18,25H,11-16,19H2,1H3,(H,29,31)
• InChIKey: XVIPQTHCDGJCSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.854419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6821933
• LogD (pH = 7.4): 0.97752625
• Log P: 2.4318018
• 摩尔折射率: 125.6831 cm^3
• 极化性: 48.45081 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.76
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8