4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 482102
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC)N(CCc1cn(nc1)C)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C25H36N4O3/c1-27(13-10-19-17-26-28(2)18-19)25(30)20-8-9-23(24(16-20)31-3)32-22-11-14-29(15-12-22)21-6-4-5-7-21/h8-9,16-18,21-22H,4-7,10-15H2,1-3H3
• InChIKey: CFTZVUSEBMWWFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
• 别名: 4-[(1-cyclopentyl-4-piperidinyl)oxy]-3-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): -0.5844335
• LogD (pH = 7.4): 0.7627647
• Log P: 2.778398
• 摩尔折射率: 137.9915 cm^3
• 极化性: 48.527077 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: 1.76
• LOG S: -4.5
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7