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

• ChemBase编号: 573385
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: c1(C(=O)N(CC(C)C)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(CC(C)C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H36N2O3/c1-17(2)16-24(3)23(26)21-15-20(27-4)9-10-22(21)28-19-11-13-25(14-12-19)18-7-5-6-8-18/h9-10,15,17-19H,5-8,11-14,16H2,1-4H3
• InChIKey: PLRHZJRQJDLBGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20893955
• LogD (pH = 7.4): 1.52978
• Log P: 3.5817068
• 摩尔折射率: 113.4647 cm^3
• 极化性: 44.04616 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.69
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5