2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(3-methylbutyl)benzamide

• ChemBase编号: 684461
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCC(C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H36N2O3/c1-17(2)10-13-24-23(26)21-16-20(27-3)8-9-22(21)28-19-11-14-25(15-12-19)18-6-4-5-7-18/h8-9,16-19H,4-7,10-15H2,1-3H3,(H,24,26)
• InChIKey: XXCNJEAFSXJSEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(3-methylbutyl)benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(3-methylbutyl)benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-(3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.728507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3516568
• LogD (pH = 7.4): 1.6718912
• Log P: 3.7246459
• 摩尔折射率: 113.246 cm^3
• 极化性: 44.04636 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.22
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6