4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-[2-(propan-2-yloxy)ethyl]benzamide

• ChemBase编号: 415795
• 分子式: C23H36N2O4
• 平均质量: 404.54294
• 单一同位素质量: 404.26750764
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCOC(C)C)cc2)OC)CC1)C1CCCC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)NCCOC(C)C
• InChI: InChI=1S/C23H36N2O4/c1-17(2)28-15-12-24-23(26)18-8-9-21(22(16-18)27-3)29-20-10-13-25(14-11-20)19-6-4-5-7-19/h8-9,16-17,19-20H,4-7,10-15H2,1-3H3,(H,24,26)
• InChIKey: WPCWBBRYBFYWTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-[2-(propan-2-yloxy)ethyl]benzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-isopropoxyethyl)-3-methoxybenzamide
• 别名: 4-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(2-isopropoxyethyl)-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.673254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52276766
• LogD (pH = 7.4): 0.8238956
• Log P: 2.840135
• 摩尔折射率: 115.0347 cm^3
• 极化性: 44.74109 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.04
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7