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

• ChemBase编号: 636352
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCC)cc2)OC)CC1)C1CCCC1
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H30N2O3/c1-3-21-20(23)15-8-9-18(19(14-15)24-2)25-17-10-12-22(13-11-17)16-6-4-5-7-16/h8-9,14,16-17H,3-7,10-13H2,1-2H3,(H,21,23)
• InChIKey: RZZGMVXUVDTQSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.708908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.892388
• LogD (pH = 7.4): 0.45422313
• Log P: 2.4705355
• 摩尔折射率: 99.5724 cm^3
• 极化性: 38.521435 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: 2.97
• LOG S: -4.26
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6