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

• ChemBase编号: 670151
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCc1cn(nc1)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCc1cnn(c1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H34N4O3/c1-27-17-18(16-26-27)9-12-25-24(29)22-15-21(30-2)7-8-23(22)31-20-10-13-28(14-11-20)19-5-3-4-6-19/h7-8,15-17,19-20H,3-6,9-14H2,1-2H3,(H,25,29)
• InChIKey: GZHPOILGNNGGGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.724051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8183664
• LogD (pH = 7.4): 0.50197566
• Log P: 2.554722
• 摩尔折射率: 133.0948 cm^3
• 极化性: 46.687466 Å^3
• 极化表面积: 68.62 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: 2.27
• LOG S: -5.48
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7