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

• ChemBase编号: 634404
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: C(=O)(c1cc(OC2CCN(C(=O)C)CC2)c(cc1)OC)N(CCCC1CCCC1)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)N(CCCC1CCCC1)C
• InChI: InChI=1S/C24H36N2O4/c1-18(27)26-15-12-21(13-16-26)30-23-17-20(10-11-22(23)29-3)24(28)25(2)14-6-9-19-7-4-5-8-19/h10-11,17,19,21H,4-9,12-16H2,1-3H3
• InChIKey: DKXMFTIBGWJXQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.690494
• LogD (pH = 7.4): 2.6904943
• Log P: 2.6904943
• 摩尔折射率: 118.0015 cm^3
• 极化性: 45.576096 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 2.31
• LOG S: -3.87
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7