2-[(1-cyclooctylpiperidin-4-yl)oxy]-N-cyclopropyl-4-methoxybenzamide

• ChemBase编号: 493565
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC1)C1CCCCCCC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C1CCCCCCC1)C(=O)NC1CC1
• InChI: InChI=1S/C24H36N2O3/c1-28-21-11-12-22(24(27)25-18-9-10-18)23(17-21)29-20-13-15-26(16-14-20)19-7-5-3-2-4-6-8-19/h11-12,17-20H,2-10,13-16H2,1H3,(H,25,27)
• InChIKey: DFRWCWOFPSBLOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclooctylpiperidin-4-yl)oxy]-N-cyclopropyl-4-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclooctylpiperidin-4-yl)oxy]-N-cyclopropyl-4-methoxybenzamide
• 别名: 2-[(1-cyclooctyl-4-piperidinyl)oxy]-N-cyclopropyl-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.335787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4652975
• LogD (pH = 7.4): 1.4692487
• Log P: 3.9129982
• 摩尔折射率: 115.838 cm^3
• 极化性: 45.1594 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -4.92
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5