4-[(1-acetylpiperidin-4-yl)oxy]-N-(3-cyclopentylpropyl)-3-methoxybenzamide

• ChemBase编号: 708205
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCCCC3CCCC3)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCCCC1CCCC1
• InChI: InChI=1S/C23H34N2O4/c1-17(26)25-14-11-20(12-15-25)29-21-10-9-19(16-22(21)28-2)23(27)24-13-5-8-18-6-3-4-7-18/h9-10,16,18,20H,3-8,11-15H2,1-2H3,(H,24,27)
• InChIKey: JHLKNUCYVHJNRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-(3-cyclopentylpropyl)-3-methoxybenzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-(3-cyclopentylpropyl)-3-methoxybenzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-N-(3-cyclopentylpropyl)-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.705088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.466818
• LogD (pH = 7.4): 2.4668183
• Log P: 2.4668183
• 摩尔折射率: 113.1048 cm^3
• 极化性: 43.73745 Å^3
• 极化表面积: 67.87 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: 2.55
• LOG S: -5.12
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7