2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide

• ChemBase编号: 521800
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(C(=O)NC(Cc2nccnc2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC(Cc1cnccn1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H34N4O3/c1-18(15-19-17-26-11-12-27-19)28-25(30)23-16-22(31-2)7-8-24(23)32-21-9-13-29(14-10-21)20-5-3-4-6-20/h7-8,11-12,16-18,20-21H,3-6,9-10,13-15H2,1-2H3,(H,28,30)
• InChIKey: KMCXJZVZTYUIMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-[1-methyl-2-(2-pyrazinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.83399
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2350439
• LogD (pH = 7.4): 0.085287295
• Log P: 2.1379156
• 摩尔折射率: 123.7186 cm^3
• 极化性: 48.165592 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.6
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7