2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 330127
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(C(=O)N(CCc2cn(nc2)C)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(CCc1cnn(c1)C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H36N4O3/c1-27(13-10-19-17-26-28(2)18-19)25(30)23-16-22(31-3)8-9-24(23)32-21-11-14-29(15-12-21)20-6-4-5-7-20/h8-9,16-18,20-21H,4-7,10-15H2,1-3H3
• InChIKey: SVABHHMYCRITHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5944707
• LogD (pH = 7.4): 0.72647196
• Log P: 2.778398
• 摩尔折射率: 137.9915 cm^3
• 极化性: 48.527374 Å^3
• 极化表面积: 59.83 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: 0
• Log P: 2.11
• LOG S: -4.46
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7