3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide

• ChemBase编号: 425331
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(CCC(Oc2cc(C(=O)NCCN(C)C)ccc2OC)CC1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C1CCCC1)C(=O)NCCN(C)C
• InChI: InChI=1S/C22H35N3O3/c1-24(2)15-12-23-22(26)17-8-9-20(27-3)21(16-17)28-19-10-13-25(14-11-19)18-6-4-5-7-18/h8-9,16,18-19H,4-7,10-15H2,1-3H3,(H,23,26)
• InChIKey: OYJAQNSOZZRZNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
• IUPAC传统名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
• 别名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.692816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.109682
• LogD (pH = 7.4): -0.99391764
• Log P: 2.1323721
• 摩尔折射率: 112.8429 cm^3
• 极化性: 43.73119 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.18
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8